REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3h5o_1_A DATA FIRST_RESID 71 DATA SEQUENCE RTVLVLIPSL ANTVFLETLT GIETVLDAAG YQXLIGNSHY DAGQELQLLR DATA SEQUENCE AYLQHRPDGV LITGLSHAEP FERILSQHAL PVVYXXDLAD DGRCCVGFSQ DATA SEQUENCE EDAGAAITRH LLSRGKRRIG FLGAQLDERV XKRLDGYRAA LDAADCRDAG DATA SEQUENCE LEWLDPQPSS XQXGADXLDR ALAERPDCDA LFCCNDDLAI GALARSQQLG DATA SEQUENCE IAVPERLAIA GFNDLQPAAW CTPPLTTVAT PRRDIGVHAA KALLQLIDGE DATA SEQUENCE EPASRRADLG FRLXLRRSSE G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 71 R HA 0.000 nan 4.340 nan 0.000 0.208 71 R C 0.000 176.171 176.300 -0.214 0.000 0.893 71 R CA 0.000 55.761 56.100 -0.565 0.000 0.921 71 R CB 0.000 30.160 30.300 -0.234 0.000 0.687 72 T N -0.301 114.303 114.554 0.082 0.000 2.863 72 T HA 0.790 5.140 4.350 -0.001 0.000 0.285 72 T C -0.484 174.365 174.700 0.249 0.000 1.009 72 T CA -0.663 61.556 62.100 0.197 0.000 0.989 72 T CB 2.750 71.691 68.868 0.122 0.000 1.004 72 T HN 0.009 nan 8.240 nan 0.000 0.455 73 V N 3.240 123.250 119.914 0.160 0.000 2.656 73 V HA 0.567 4.687 4.120 -0.001 0.000 0.307 73 V C -0.590 175.480 176.094 -0.041 0.000 1.051 73 V CA -1.014 61.308 62.300 0.037 0.000 0.893 73 V CB 1.751 33.553 31.823 -0.036 0.000 0.999 73 V HN 0.985 nan 8.190 nan 0.000 0.426 74 L N 6.234 127.401 121.223 -0.093 0.000 2.276 74 L HA 0.642 4.982 4.340 -0.001 0.000 0.286 74 L C -0.479 176.272 176.870 -0.197 0.000 1.061 74 L CA 0.315 55.037 54.840 -0.197 0.000 0.807 74 L CB 1.451 43.381 42.059 -0.216 0.000 1.177 74 L HN 0.443 nan 8.230 nan 0.000 0.429 75 V N 6.865 126.641 119.914 -0.231 0.000 2.409 75 V HA 0.409 4.529 4.120 -0.001 0.000 0.291 75 V C -0.058 175.895 176.094 -0.235 0.000 1.020 75 V CA -0.574 61.609 62.300 -0.195 0.000 0.848 75 V CB 1.383 33.117 31.823 -0.147 0.000 0.990 75 V HN 0.592 nan 8.190 nan 0.000 0.430 76 L N 6.889 127.983 121.223 -0.215 0.000 2.280 76 L HA 0.668 5.008 4.340 -0.001 0.000 0.287 76 L C -0.370 176.329 176.870 -0.285 0.000 1.023 76 L CA -0.364 54.339 54.840 -0.227 0.000 0.819 76 L CB 1.322 43.283 42.059 -0.164 0.000 1.212 76 L HN 0.645 nan 8.230 nan 0.000 0.420 77 I N 0.857 121.216 120.570 -0.352 0.000 2.689 77 I HA 0.499 4.669 4.170 -0.001 0.000 0.299 77 I C -2.303 173.478 176.117 -0.560 0.000 1.059 77 I CA -2.338 58.627 61.300 -0.558 0.000 1.055 77 I CB 2.416 40.088 38.000 -0.546 0.000 1.243 77 I HN 0.215 nan 8.210 nan 0.000 0.425 78 P HA 0.080 nan 4.420 nan 0.000 0.245 78 P C 0.135 177.047 177.300 -0.646 0.000 1.206 78 P CA 0.505 63.112 63.100 -0.822 0.000 0.781 78 P CB 0.346 31.208 31.700 -1.396 0.000 0.994 79 S N -1.639 113.860 115.700 -0.335 0.000 2.580 79 S HA 0.405 4.875 4.470 -0.001 0.000 0.281 79 S C -0.319 174.339 174.600 0.096 0.000 1.129 79 S CA -0.597 57.593 58.200 -0.016 0.000 0.862 79 S CB 0.080 63.427 63.200 0.244 0.000 1.090 79 S HN -0.129 nan 8.310 nan 0.000 0.451 80 L N 2.461 123.736 121.223 0.086 0.000 2.600 80 L HA 0.384 4.723 4.340 -0.001 0.000 0.213 80 L C 2.569 179.505 176.870 0.111 0.000 1.045 80 L CA 0.848 55.745 54.840 0.094 0.000 0.863 80 L CB -0.612 41.477 42.059 0.050 0.000 1.189 80 L HN 0.807 nan 8.230 nan 0.000 0.484 81 A N 1.621 124.513 122.820 0.119 0.000 1.902 81 A HA -0.227 4.092 4.320 -0.001 0.000 0.217 81 A C 1.764 179.409 177.584 0.101 0.000 1.181 81 A CA 2.098 54.198 52.037 0.106 0.000 0.623 81 A CB -0.757 18.312 19.000 0.114 0.000 0.818 81 A HN 0.644 nan 8.150 nan 0.000 0.443 82 N N -0.232 118.546 118.700 0.131 0.000 2.571 82 N HA -0.095 4.645 4.740 -0.001 0.000 0.189 82 N C 0.769 176.317 175.510 0.063 0.000 1.154 82 N CA 1.981 55.094 53.050 0.104 0.000 0.907 82 N CB -0.881 37.691 38.487 0.142 0.000 0.977 82 N HN 0.819 nan 8.380 nan 0.000 0.449 83 T N -4.967 109.629 114.554 0.071 0.000 8.285 83 T HA -0.297 4.053 4.350 -0.001 0.000 0.317 83 T C 1.062 175.752 174.700 -0.018 0.000 2.029 83 T CA 1.197 63.322 62.100 0.041 0.000 3.092 83 T CB -2.421 66.464 68.868 0.030 0.000 2.254 83 T HN 0.047 nan 8.240 nan 0.000 1.172 84 V N -0.090 119.759 119.914 -0.110 0.000 2.380 84 V HA -0.030 4.090 4.120 -0.001 0.000 0.251 84 V C 2.107 177.936 176.094 -0.443 0.000 1.063 84 V CA 2.555 64.637 62.300 -0.363 0.000 1.055 84 V CB -0.763 30.654 31.823 -0.677 0.000 0.657 84 V HN 0.722 nan 8.190 nan 0.000 0.455 85 F N -1.380 118.601 119.950 0.052 0.000 2.695 85 F HA 0.303 4.830 4.527 -0.001 0.000 0.303 85 F C 1.729 177.541 175.800 0.021 0.000 1.091 85 F CA -0.048 57.972 58.000 0.033 0.000 1.300 85 F CB -0.449 38.555 39.000 0.007 0.000 1.071 85 F HN 0.018 nan 8.300 nan 0.000 0.578 86 L N -0.364 120.939 121.223 0.133 0.000 2.046 86 L HA -0.174 4.166 4.340 -0.001 0.000 0.208 86 L C 2.466 179.378 176.870 0.070 0.000 1.077 86 L CA 1.238 56.131 54.840 0.088 0.000 0.747 86 L CB -0.554 41.540 42.059 0.059 0.000 0.896 86 L HN 0.081 nan 8.230 nan 0.000 0.432 87 E N 0.069 120.302 120.200 0.054 0.000 2.118 87 E HA -0.184 4.165 4.350 -0.001 0.000 0.195 87 E C 2.180 178.821 176.600 0.068 0.000 0.992 87 E CA 1.887 58.315 56.400 0.047 0.000 0.804 87 E CB -0.284 29.431 29.700 0.025 0.000 0.741 87 E HN 0.490 nan 8.360 nan 0.000 0.458 88 T N 1.619 116.237 114.554 0.107 0.000 2.812 88 T HA -0.043 4.307 4.350 -0.001 0.000 0.264 88 T C 2.151 176.905 174.700 0.090 0.000 1.042 88 T CA 0.617 62.793 62.100 0.127 0.000 1.140 88 T CB -0.157 68.845 68.868 0.224 0.000 0.870 88 T HN 0.094 nan 8.240 nan 0.000 0.445 89 L N 0.845 122.118 121.223 0.084 0.000 2.046 89 L HA -0.119 4.221 4.340 -0.001 0.000 0.208 89 L C 2.896 179.788 176.870 0.037 0.000 1.077 89 L CA 1.231 56.099 54.840 0.046 0.000 0.747 89 L CB -1.186 40.897 42.059 0.040 0.000 0.896 89 L HN 0.280 nan 8.230 nan 0.000 0.432 90 T N -0.364 114.216 114.554 0.043 0.000 2.788 90 T HA -0.115 4.234 4.350 -0.001 0.000 0.268 90 T C 1.824 176.544 174.700 0.034 0.000 1.044 90 T CA 1.287 63.408 62.100 0.035 0.000 1.139 90 T CB -0.458 68.431 68.868 0.034 0.000 0.867 90 T HN 0.571 nan 8.240 nan 0.000 0.454 91 G N 1.255 110.080 108.800 0.043 0.000 2.402 91 G HA2 -0.083 3.877 3.960 -0.001 0.000 0.216 91 G HA3 -0.083 3.877 3.960 -0.001 0.000 0.216 91 G C 1.517 176.437 174.900 0.034 0.000 1.162 91 G CA 0.361 45.487 45.100 0.044 0.000 0.777 91 G HN 0.476 nan 8.290 nan 0.000 0.539 92 I N 0.412 121.000 120.570 0.030 0.000 2.127 92 I HA -0.189 3.981 4.170 -0.001 0.000 0.241 92 I C 2.645 178.766 176.117 0.007 0.000 1.075 92 I CA 1.602 62.909 61.300 0.011 0.000 1.334 92 I CB -0.362 37.638 38.000 -0.001 0.000 1.040 92 I HN 0.233 nan 8.210 nan 0.000 0.405 93 E N 0.490 120.698 120.200 0.014 0.000 2.114 93 E HA -0.262 4.088 4.350 -0.001 0.000 0.199 93 E C 2.084 178.696 176.600 0.022 0.000 1.008 93 E CA 2.142 58.554 56.400 0.019 0.000 0.810 93 E CB -0.001 29.712 29.700 0.021 0.000 0.739 93 E HN 0.410 nan 8.360 nan 0.000 0.456 94 T N -0.205 114.361 114.554 0.020 0.000 2.737 94 T HA -0.158 4.191 4.350 -0.001 0.000 0.269 94 T C 1.761 176.470 174.700 0.014 0.000 1.040 94 T CA 1.389 63.500 62.100 0.018 0.000 1.142 94 T CB -0.075 68.804 68.868 0.019 0.000 0.861 94 T HN 0.029 nan 8.240 nan 0.000 0.456 95 V N 0.441 120.359 119.914 0.007 0.000 2.446 95 V HA 0.021 4.141 4.120 -0.001 0.000 0.244 95 V C 2.287 178.383 176.094 0.003 0.000 1.039 95 V CA 0.892 63.188 62.300 -0.005 0.000 1.045 95 V CB -0.382 31.425 31.823 -0.026 0.000 0.681 95 V HN 0.292 nan 8.190 nan 0.000 0.459 96 L N 0.139 121.367 121.223 0.009 0.000 2.093 96 L HA -0.103 4.237 4.340 -0.001 0.000 0.208 96 L C 2.077 179.010 176.870 0.106 0.000 1.085 96 L CA 1.795 56.665 54.840 0.051 0.000 0.755 96 L CB -0.924 41.164 42.059 0.049 0.000 0.904 96 L HN 0.295 nan 8.230 nan 0.000 0.435 97 D N -0.506 119.934 120.400 0.066 0.000 2.117 97 D HA -0.110 4.530 4.640 -0.001 0.000 0.198 97 D C 2.204 178.538 176.300 0.057 0.000 0.982 97 D CA 1.381 55.416 54.000 0.059 0.000 0.828 97 D CB -0.130 40.693 40.800 0.039 0.000 0.967 97 D HN 0.289 nan 8.370 nan 0.000 0.464 98 A N 0.136 122.985 122.820 0.047 0.000 2.121 98 A HA 0.127 4.447 4.320 -0.001 0.000 0.218 98 A C 1.950 179.569 177.584 0.059 0.000 1.154 98 A CA 1.672 53.733 52.037 0.040 0.000 0.679 98 A CB -0.167 18.848 19.000 0.025 0.000 0.795 98 A HN 0.214 nan 8.150 nan 0.000 0.458 99 A N -2.501 120.378 122.820 0.099 0.000 2.431 99 A HA 0.477 4.797 4.320 -0.001 0.000 0.239 99 A C 1.533 179.246 177.584 0.215 0.000 1.230 99 A CA 0.950 53.083 52.037 0.159 0.000 0.928 99 A CB -0.388 18.719 19.000 0.177 0.000 1.006 99 A HN 1.763 nan 8.150 nan 0.000 0.520 100 G N -1.544 107.342 108.800 0.143 0.000 2.143 100 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.249 100 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.249 100 G C -0.078 174.827 174.900 0.009 0.000 0.981 100 G CA 0.375 45.505 45.100 0.050 0.000 0.665 100 G HN 0.401 nan 8.290 nan 0.000 0.528 101 Y N 0.751 121.053 120.300 0.003 0.000 2.307 101 Y HA 0.573 5.122 4.550 -0.000 0.000 0.324 101 Y C 1.128 177.030 175.900 0.004 0.000 1.238 101 Y CA -0.290 57.812 58.100 0.003 0.000 1.280 101 Y CB 0.676 39.135 38.460 -0.002 0.000 1.248 101 Y HN 0.158 nan 8.280 nan 0.000 0.508 105 I N 1.435 121.856 120.570 -0.248 0.000 2.389 105 I HA 0.586 4.755 4.170 -0.001 0.000 0.288 105 I C 0.400 176.340 176.117 -0.296 0.000 0.999 105 I CA -0.257 60.900 61.300 -0.239 0.000 1.129 105 I CB 2.004 39.936 38.000 -0.113 0.000 1.288 105 I HN 0.677 nan 8.210 nan 0.000 0.444 106 G N 4.116 112.706 108.800 -0.350 0.000 2.422 106 G HA2 0.250 4.209 3.960 -0.001 0.000 0.317 106 G HA3 0.250 4.209 3.960 -0.001 0.000 0.317 106 G C -0.782 173.993 174.900 -0.208 0.000 1.210 106 G CA -0.396 44.558 45.100 -0.244 0.000 0.930 106 G HN 0.517 nan 8.290 nan 0.000 0.468 107 N N 1.517 120.100 118.700 -0.193 0.000 2.527 107 N HA 0.126 4.866 4.740 -0.001 0.000 0.236 107 N C 1.386 176.627 175.510 -0.449 0.000 0.999 107 N CA -0.355 52.492 53.050 -0.338 0.000 0.935 107 N CB 1.511 39.783 38.487 -0.359 0.000 1.132 107 N HN 0.324 nan 8.380 nan 0.000 0.511 108 S N 2.149 117.638 115.700 -0.352 0.000 2.562 108 S HA -0.033 4.437 4.470 -0.001 0.000 0.221 108 S C 0.165 174.706 174.600 -0.099 0.000 0.975 108 S CA 0.076 58.161 58.200 -0.190 0.000 0.918 108 S CB -0.574 62.541 63.200 -0.141 0.000 0.772 108 S HN 0.709 nan 8.310 nan 0.000 0.531 109 H N 0.252 119.286 119.070 -0.060 0.000 2.713 109 H HA -0.213 4.342 4.556 -0.001 0.000 0.311 109 H C -0.392 175.019 175.328 0.138 0.000 1.175 109 H CA 1.102 57.173 56.048 0.039 0.000 1.143 109 H CB -2.713 27.090 29.762 0.069 0.000 1.434 109 H HN 0.629 nan 8.280 nan 0.000 0.418 110 Y N -2.435 117.901 120.300 0.060 0.000 4.324 110 Y HA -0.268 4.282 4.550 -0.000 0.000 0.224 110 Y C 0.820 176.743 175.900 0.038 0.000 1.113 110 Y CA 1.613 59.738 58.100 0.041 0.000 1.887 110 Y CB -0.818 37.677 38.460 0.058 0.000 1.602 110 Y HN 0.508 nan 8.280 nan 0.000 0.654 111 D N -0.067 120.414 120.400 0.135 0.000 2.408 111 D HA 0.622 5.262 4.640 -0.001 0.000 0.243 111 D C 0.823 177.155 176.300 0.053 0.000 1.075 111 D CA 0.561 54.623 54.000 0.102 0.000 0.832 111 D CB 1.713 42.584 40.800 0.119 0.000 1.162 111 D HN 0.140 nan 8.370 nan 0.000 0.515 112 A N 3.252 126.094 122.820 0.038 0.000 1.968 112 A HA 0.055 4.374 4.320 -0.001 0.000 0.217 112 A C 1.902 179.512 177.584 0.044 0.000 1.169 112 A CA 1.576 53.622 52.037 0.014 0.000 0.638 112 A CB -0.437 18.565 19.000 0.004 0.000 0.812 112 A HN 0.639 nan 8.150 nan 0.000 0.446 113 G N -0.328 108.507 108.800 0.058 0.000 2.421 113 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.216 113 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.216 113 G C 1.570 176.518 174.900 0.081 0.000 1.171 113 G CA 0.973 46.115 45.100 0.070 0.000 0.775 113 G HN 0.647 nan 8.290 nan 0.000 0.543 114 Q N -0.101 119.749 119.800 0.082 0.000 2.230 114 Q HA -0.014 4.326 4.340 -0.001 0.000 0.202 114 Q C 2.309 178.362 176.000 0.088 0.000 0.963 114 Q CA 0.995 56.855 55.803 0.095 0.000 0.866 114 Q CB -0.098 28.718 28.738 0.129 0.000 0.931 114 Q HN 0.692 nan 8.270 nan 0.000 0.452 115 E N 1.360 121.599 120.200 0.063 0.000 2.058 115 E HA -0.203 4.147 4.350 -0.001 0.000 0.194 115 E C 2.005 178.718 176.600 0.188 0.000 0.997 115 E CA 0.678 57.112 56.400 0.057 0.000 0.801 115 E CB -0.016 29.650 29.700 -0.057 0.000 0.746 115 E HN 0.319 nan 8.360 nan 0.000 0.450 116 L N 0.677 122.025 121.223 0.209 0.000 1.970 116 L HA -0.272 4.068 4.340 -0.001 0.000 0.212 116 L C 2.600 179.562 176.870 0.153 0.000 1.071 116 L CA 1.892 56.889 54.840 0.262 0.000 0.751 116 L CB -0.455 41.725 42.059 0.202 0.000 0.889 116 L HN 0.342 nan 8.230 nan 0.000 0.432 117 Q N -0.514 119.355 119.800 0.115 0.000 2.248 117 Q HA -0.242 4.098 4.340 -0.001 0.000 0.208 117 Q C 2.162 178.221 176.000 0.098 0.000 0.984 117 Q CA 1.263 57.118 55.803 0.087 0.000 0.875 117 Q CB -0.119 28.665 28.738 0.077 0.000 0.910 117 Q HN 0.564 nan 8.270 nan 0.000 0.433 118 L N -0.329 120.971 121.223 0.129 0.000 2.131 118 L HA -0.135 4.205 4.340 -0.001 0.000 0.206 118 L C 2.209 179.199 176.870 0.200 0.000 1.087 118 L CA 0.238 55.190 54.840 0.187 0.000 0.767 118 L CB -0.224 41.924 42.059 0.149 0.000 0.917 118 L HN 0.239 nan 8.230 nan 0.000 0.441 119 L N -0.071 121.224 121.223 0.121 0.000 1.994 119 L HA -0.184 4.155 4.340 -0.001 0.000 0.208 119 L C 2.770 179.635 176.870 -0.008 0.000 1.071 119 L CA 1.696 56.547 54.840 0.018 0.000 0.745 119 L CB -0.499 41.487 42.059 -0.121 0.000 0.892 119 L HN 0.086 nan 8.230 nan 0.000 0.431 120 R N -0.391 120.103 120.500 -0.009 0.000 2.097 120 R HA -0.209 4.130 4.340 -0.001 0.000 0.236 120 R C 2.202 178.503 176.300 0.001 0.000 1.135 120 R CA 1.685 57.769 56.100 -0.026 0.000 0.934 120 R CB -1.069 29.230 30.300 -0.001 0.000 0.846 120 R HN 0.544 nan 8.270 nan 0.000 0.431 121 A N 0.388 123.225 122.820 0.027 0.000 1.908 121 A HA -0.194 4.126 4.320 -0.001 0.000 0.218 121 A C 1.850 179.417 177.584 -0.028 0.000 1.181 121 A CA 1.342 53.371 52.037 -0.013 0.000 0.627 121 A CB -0.751 18.226 19.000 -0.039 0.000 0.818 121 A HN 0.393 nan 8.150 nan 0.000 0.445 122 Y N -0.739 119.564 120.300 0.005 0.000 2.583 122 Y HA 0.001 4.550 4.550 -0.000 0.000 0.293 122 Y C 1.854 177.781 175.900 0.046 0.000 1.157 122 Y CA 0.102 58.211 58.100 0.016 0.000 1.315 122 Y CB -0.021 38.398 38.460 -0.069 0.000 1.021 122 Y HN 0.183 nan 8.280 nan 0.000 0.536 123 L N 0.195 121.474 121.223 0.093 0.000 2.042 123 L HA -0.284 4.056 4.340 -0.001 0.000 0.210 123 L C 2.486 179.393 176.870 0.061 0.000 1.076 123 L CA 2.033 56.884 54.840 0.019 0.000 0.749 123 L CB -1.414 40.597 42.059 -0.079 0.000 0.893 123 L HN 0.428 nan 8.230 nan 0.000 0.432 124 Q N -1.976 117.856 119.800 0.053 0.000 2.561 124 Q HA -0.202 4.138 4.340 -0.001 0.000 0.217 124 Q C 1.152 177.106 176.000 -0.077 0.000 0.980 124 Q CA 1.552 57.346 55.803 -0.015 0.000 0.927 124 Q CB -0.343 28.357 28.738 -0.064 0.000 0.980 124 Q HN 0.518 nan 8.270 nan 0.000 0.525 125 H N 0.323 119.400 119.070 0.011 0.000 2.551 125 H HA 0.341 4.896 4.556 -0.000 0.000 0.271 125 H C -0.442 174.915 175.328 0.048 0.000 0.984 125 H CA 0.129 56.202 56.048 0.041 0.000 1.164 125 H CB 0.513 30.339 29.762 0.107 0.000 1.437 125 H HN 0.238 nan 8.280 nan 0.000 0.550 126 R N -0.063 120.510 120.500 0.122 0.000 3.209 126 R HA -0.111 4.228 4.340 -0.001 0.000 0.252 126 R C -2.719 173.639 176.300 0.096 0.000 0.958 126 R CA 0.237 56.386 56.100 0.082 0.000 0.651 126 R CB -1.878 28.450 30.300 0.047 0.000 1.142 126 R HN 0.344 nan 8.270 nan 0.000 0.441 127 P HA 0.055 nan 4.420 nan 0.000 0.275 127 P C -0.292 177.051 177.300 0.071 0.000 1.227 127 P CA -0.083 63.069 63.100 0.087 0.000 0.781 127 P CB 0.778 32.509 31.700 0.052 0.000 0.906 128 D N 0.936 121.398 120.400 0.103 0.000 2.289 128 D HA 0.167 4.806 4.640 -0.001 0.000 0.207 128 D C 1.199 177.530 176.300 0.051 0.000 0.966 128 D CA 1.079 55.142 54.000 0.105 0.000 0.868 128 D CB -0.013 40.914 40.800 0.210 0.000 0.943 128 D HN 0.574 nan 8.370 nan 0.000 0.514 129 G N -1.092 107.717 108.800 0.015 0.000 2.646 129 G HA2 0.522 4.481 3.960 -0.001 0.000 0.291 129 G HA3 0.522 4.481 3.960 -0.001 0.000 0.291 129 G C -1.773 173.081 174.900 -0.076 0.000 1.445 129 G CA -0.614 44.460 45.100 -0.042 0.000 0.814 129 G HN -0.075 nan 8.290 nan 0.000 0.495 130 V N 0.537 120.382 119.914 -0.114 0.000 2.588 130 V HA 0.541 4.660 4.120 -0.001 0.000 0.304 130 V C -0.297 175.689 176.094 -0.180 0.000 1.042 130 V CA -0.660 61.551 62.300 -0.148 0.000 0.877 130 V CB 1.609 33.332 31.823 -0.168 0.000 0.996 130 V HN 0.644 nan 8.190 nan 0.000 0.425 131 L N 5.595 126.718 121.223 -0.167 0.000 2.265 131 L HA 0.576 4.916 4.340 -0.001 0.000 0.289 131 L C -0.746 176.016 176.870 -0.181 0.000 1.033 131 L CA -0.325 54.417 54.840 -0.163 0.000 0.814 131 L CB 1.208 43.199 42.059 -0.113 0.000 1.203 131 L HN 0.410 nan 8.230 nan 0.000 0.423 132 I N 2.165 122.600 120.570 -0.225 0.000 2.433 132 I HA 0.277 4.447 4.170 -0.001 0.000 0.292 132 I C 0.260 176.356 176.117 -0.034 0.000 1.001 132 I CA -0.274 60.914 61.300 -0.187 0.000 1.119 132 I CB 2.021 39.811 38.000 -0.350 0.000 1.289 132 I HN 0.476 nan 8.210 nan 0.000 0.438 133 T N 4.542 119.068 114.554 -0.047 0.000 2.780 133 T HA 0.564 4.913 4.350 -0.001 0.000 0.294 133 T C 0.453 175.220 174.700 0.111 0.000 0.949 133 T CA 0.104 62.188 62.100 -0.027 0.000 1.074 133 T CB 1.067 69.763 68.868 -0.287 0.000 0.910 133 T HN 1.069 nan 8.240 nan 0.000 0.501 134 G N 1.860 110.745 108.800 0.140 0.000 2.781 134 G HA2 -0.141 3.819 3.960 -0.001 0.000 0.683 134 G HA3 -0.141 3.819 3.960 -0.001 0.000 0.683 134 G C 0.186 175.116 174.900 0.051 0.000 1.390 134 G CA -0.638 44.495 45.100 0.056 0.000 0.850 134 G HN 0.687 nan 8.290 nan 0.000 0.557 135 L N 0.115 121.227 121.223 -0.185 0.000 2.609 135 L HA 0.325 4.665 4.340 -0.001 0.000 0.230 135 L C 1.766 178.326 176.870 -0.517 0.000 1.087 135 L CA 0.768 55.437 54.840 -0.285 0.000 0.874 135 L CB 0.498 42.425 42.059 -0.220 0.000 1.114 135 L HN 0.593 nan 8.230 nan 0.000 0.488 136 S N 0.427 115.764 115.700 -0.605 0.000 2.465 136 S HA 0.326 4.796 4.470 -0.001 0.000 0.279 136 S C -0.657 173.443 174.600 -0.832 0.000 1.201 136 S CA -0.332 57.559 58.200 -0.515 0.000 1.053 136 S CB -0.087 62.949 63.200 -0.273 0.000 0.953 136 S HN 0.191 nan 8.310 nan 0.000 0.488 137 H N 1.517 120.513 119.070 -0.124 0.000 2.980 137 H HA 0.491 5.047 4.556 -0.000 0.000 0.367 137 H C 0.154 175.425 175.328 -0.094 0.000 1.206 137 H CA -0.576 55.332 56.048 -0.233 0.000 1.126 137 H CB 1.288 30.766 29.762 -0.474 0.000 1.838 137 H HN 0.763 nan 8.280 nan 0.000 0.552 138 A N 0.916 123.768 122.820 0.054 0.000 2.507 138 A HA -0.027 4.293 4.320 -0.001 0.000 0.235 138 A C 1.668 179.351 177.584 0.166 0.000 1.070 138 A CA 0.554 52.655 52.037 0.106 0.000 0.768 138 A CB 0.196 19.271 19.000 0.124 0.000 1.011 138 A HN 0.873 nan 8.150 nan 0.000 0.502 139 E N 1.652 121.923 120.200 0.119 0.000 2.045 139 E HA -0.200 4.149 4.350 -0.001 0.000 0.212 139 E C -0.713 175.972 176.600 0.141 0.000 1.039 139 E CA 2.726 59.193 56.400 0.111 0.000 0.860 139 E CB -1.208 28.537 29.700 0.075 0.000 0.776 139 E HN 0.531 nan 8.360 nan 0.000 0.467 140 P HA -0.064 nan 4.420 nan 0.000 0.237 140 P C 1.276 178.658 177.300 0.138 0.000 1.178 140 P CA 0.604 63.772 63.100 0.114 0.000 0.766 140 P CB -0.256 31.496 31.700 0.086 0.000 0.876 141 F N 2.291 122.271 119.950 0.050 0.000 2.063 141 F HA -0.222 4.305 4.527 -0.000 0.000 0.298 141 F C 2.427 178.247 175.800 0.034 0.000 1.109 141 F CA 2.062 60.082 58.000 0.035 0.000 1.212 141 F CB -0.512 38.520 39.000 0.053 0.000 0.973 141 F HN -0.077 nan 8.300 nan 0.000 0.480 142 E N -0.407 119.940 120.200 0.245 0.000 2.153 142 E HA -0.243 4.106 4.350 -0.001 0.000 0.194 142 E C 2.324 178.951 176.600 0.046 0.000 0.988 142 E CA 1.107 57.600 56.400 0.155 0.000 0.811 142 E CB -0.025 29.791 29.700 0.193 0.000 0.746 142 E HN 0.390 nan 8.360 nan 0.000 0.466 143 R N 0.123 120.651 120.500 0.045 0.000 2.070 143 R HA -0.114 4.226 4.340 -0.001 0.000 0.233 143 R C 2.429 178.737 176.300 0.014 0.000 1.137 143 R CA 1.606 57.725 56.100 0.032 0.000 0.945 143 R CB -0.311 30.015 30.300 0.042 0.000 0.845 143 R HN 0.232 nan 8.270 nan 0.000 0.430 144 I N 0.728 121.278 120.570 -0.034 0.000 2.208 144 I HA -0.326 3.844 4.170 -0.001 0.000 0.245 144 I C 2.169 178.257 176.117 -0.048 0.000 1.097 144 I CA 1.338 62.614 61.300 -0.040 0.000 1.363 144 I CB -0.305 37.582 38.000 -0.188 0.000 1.051 144 I HN 0.176 nan 8.210 nan 0.000 0.413 145 L N 0.313 121.438 121.223 -0.163 0.000 2.012 145 L HA -0.244 4.095 4.340 -0.001 0.000 0.210 145 L C 2.837 179.702 176.870 -0.008 0.000 1.073 145 L CA 2.011 56.772 54.840 -0.131 0.000 0.748 145 L CB -0.659 41.304 42.059 -0.161 0.000 0.891 145 L HN 0.419 nan 8.230 nan 0.000 0.431 146 S N -1.144 114.565 115.700 0.015 0.000 2.377 146 S HA -0.196 4.274 4.470 -0.001 0.000 0.223 146 S C 1.856 176.477 174.600 0.035 0.000 1.030 146 S CA 0.564 58.783 58.200 0.031 0.000 0.970 146 S CB -0.364 62.856 63.200 0.032 0.000 0.830 146 S HN 0.421 nan 8.310 nan 0.000 0.473 147 Q N 0.287 120.118 119.800 0.051 0.000 2.181 147 Q HA -0.094 4.246 4.340 -0.001 0.000 0.205 147 Q C 1.358 177.312 176.000 -0.077 0.000 0.980 147 Q CA 1.426 57.233 55.803 0.007 0.000 0.862 147 Q CB -0.242 28.516 28.738 0.034 0.000 0.905 147 Q HN 0.779 nan 8.270 nan 0.000 0.429 148 H N -1.392 117.656 119.070 -0.036 0.000 2.520 148 H HA 0.328 4.884 4.556 -0.001 0.000 0.284 148 H C 0.547 175.859 175.328 -0.027 0.000 1.037 148 H CA 0.274 56.303 56.048 -0.032 0.000 1.168 148 H CB 0.710 30.447 29.762 -0.042 0.000 1.497 148 H HN 0.208 nan 8.280 nan 0.000 0.547 149 A N 1.347 124.204 122.820 0.061 0.000 2.748 149 A HA -0.227 4.092 4.320 -0.001 0.000 0.297 149 A C 0.305 177.908 177.584 0.032 0.000 1.508 149 A CA 0.306 52.363 52.037 0.033 0.000 0.799 149 A CB -2.536 16.474 19.000 0.017 0.000 1.011 149 A HN 0.391 nan 8.150 nan 0.000 0.500 150 L N 0.433 121.673 121.223 0.028 0.000 2.313 150 L HA 0.340 4.680 4.340 -0.001 0.000 0.282 150 L C -1.785 175.072 176.870 -0.020 0.000 1.092 150 L CA -1.926 52.912 54.840 -0.003 0.000 0.831 150 L CB 0.782 42.817 42.059 -0.040 0.000 1.159 150 L HN 0.148 nan 8.230 nan 0.000 0.442 151 P HA 0.116 nan 4.420 nan 0.000 0.268 151 P C -1.084 176.178 177.300 -0.063 0.000 1.205 151 P CA -0.145 62.941 63.100 -0.024 0.000 0.771 151 P CB 0.937 32.625 31.700 -0.020 0.000 0.858 152 V N 0.799 120.672 119.914 -0.069 0.000 2.888 152 V HA 0.683 4.803 4.120 -0.001 0.000 0.309 152 V C -0.930 175.081 176.094 -0.137 0.000 1.114 152 V CA -0.916 61.286 62.300 -0.163 0.000 0.940 152 V CB 2.179 33.837 31.823 -0.275 0.000 1.021 152 V HN 0.185 nan 8.190 nan 0.000 0.426 153 V N 4.632 124.437 119.914 -0.181 0.000 2.540 153 V HA 0.606 4.726 4.120 -0.001 0.000 0.302 153 V C -0.736 175.268 176.094 -0.150 0.000 1.035 153 V CA -0.445 61.810 62.300 -0.075 0.000 0.873 153 V CB 1.600 33.415 31.823 -0.013 0.000 0.992 153 V HN 0.923 nan 8.190 nan 0.000 0.428 158 L N 1.219 122.419 121.223 -0.038 0.000 2.343 158 L HA 0.703 5.042 4.340 -0.001 0.000 0.278 158 L C 0.197 177.050 176.870 -0.029 0.000 0.996 158 L CA -0.705 54.131 54.840 -0.007 0.000 0.831 158 L CB 1.711 43.775 42.059 0.009 0.000 1.232 158 L HN 0.424 nan 8.230 nan 0.000 0.413 159 A N 1.612 124.412 122.820 -0.033 0.000 2.340 159 A HA 0.439 4.759 4.320 -0.001 0.000 0.268 159 A C -0.129 177.435 177.584 -0.032 0.000 1.100 159 A CA -0.356 51.643 52.037 -0.063 0.000 0.803 159 A CB 0.314 19.248 19.000 -0.109 0.000 1.043 159 A HN 0.720 nan 8.150 nan 0.000 0.488 160 D N 0.733 121.112 120.400 -0.035 0.000 2.892 160 D HA 0.206 4.846 4.640 -0.001 0.000 0.291 160 D C -0.564 175.725 176.300 -0.017 0.000 1.341 160 D CA 0.213 54.202 54.000 -0.018 0.000 0.844 160 D CB 0.656 41.447 40.800 -0.015 0.000 1.093 160 D HN 0.641 nan 8.370 nan 0.000 0.480 161 D N -1.945 118.442 120.400 -0.022 0.000 2.740 161 D HA 0.217 4.857 4.640 -0.001 0.000 0.305 161 D C 1.325 177.623 176.300 -0.005 0.000 1.583 161 D CA -0.186 53.804 54.000 -0.016 0.000 0.790 161 D CB 0.071 40.854 40.800 -0.027 0.000 1.187 161 D HN 0.127 nan 8.370 nan 0.000 0.447 162 G N 0.814 109.617 108.800 0.005 0.000 2.336 162 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.233 162 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.233 162 G C 0.478 175.401 174.900 0.038 0.000 1.053 162 G CA -0.152 44.961 45.100 0.022 0.000 0.625 162 G HN 0.465 nan 8.290 nan 0.000 0.511 163 R N 0.262 120.777 120.500 0.026 0.000 2.619 163 R HA 0.271 4.611 4.340 -0.001 0.000 0.268 163 R C 0.708 177.080 176.300 0.119 0.000 0.990 163 R CA 0.460 56.603 56.100 0.072 0.000 1.092 163 R CB 0.223 30.475 30.300 -0.080 0.000 0.935 163 R HN 0.367 nan 8.270 nan 0.000 0.415 164 C N 4.598 124.015 119.300 0.195 0.000 2.585 164 C HA 0.478 4.937 4.460 -0.001 0.000 0.406 164 C C 0.483 175.609 174.990 0.226 0.000 1.312 164 C CA -0.440 58.677 59.018 0.165 0.000 1.924 164 C CB -1.415 26.399 27.740 0.124 0.000 2.578 164 C HN 0.885 nan 8.230 nan 0.000 0.580 165 C N 5.036 124.432 119.300 0.162 0.000 3.170 165 C HA 0.848 5.308 4.460 -0.001 0.000 0.319 165 C C -1.060 174.008 174.990 0.130 0.000 1.260 165 C CA -0.708 58.413 59.018 0.171 0.000 1.374 165 C CB 0.414 28.242 27.740 0.147 0.000 1.739 165 C HN 0.710 nan 8.230 nan 0.000 0.479 166 V N 1.921 121.916 119.914 0.135 0.000 2.656 166 V HA 1.016 5.136 4.120 -0.001 0.000 0.307 166 V C 0.595 176.771 176.094 0.138 0.000 1.051 166 V CA 0.852 63.225 62.300 0.121 0.000 0.893 166 V CB 1.049 32.946 31.823 0.124 0.000 0.999 166 V HN 1.779 nan 8.190 nan 0.000 0.426 167 G N 2.936 111.827 108.800 0.152 0.000 2.512 167 G HA2 0.722 4.682 3.960 -0.001 0.000 0.186 167 G HA3 0.722 4.682 3.960 -0.001 0.000 0.186 167 G C -1.452 173.665 174.900 0.363 0.000 1.189 167 G CA 0.250 45.484 45.100 0.224 0.000 0.994 167 G HN 1.310 nan 8.290 nan 0.000 0.506 168 F N -1.822 118.196 119.950 0.113 0.000 2.926 168 F HA 0.798 5.325 4.527 -0.001 0.000 0.321 168 F C -0.438 175.457 175.800 0.159 0.000 1.168 168 F CA -0.797 57.294 58.000 0.151 0.000 0.890 168 F CB 1.439 40.568 39.000 0.215 0.000 1.357 168 F HN 0.675 nan 8.300 nan 0.000 0.468 169 S N 1.623 117.507 115.700 0.307 0.000 2.411 169 S HA 0.164 4.634 4.470 -0.001 0.000 0.304 169 S C 0.773 175.444 174.600 0.117 0.000 1.098 169 S CA -0.474 57.816 58.200 0.149 0.000 1.068 169 S CB 0.224 63.566 63.200 0.237 0.000 1.032 169 S HN 0.626 nan 8.310 nan 0.000 0.511 170 Q N 3.188 122.917 119.800 -0.119 0.000 2.133 170 Q HA -0.183 4.157 4.340 -0.001 0.000 0.208 170 Q C 2.017 178.048 176.000 0.052 0.000 0.991 170 Q CA 1.915 57.705 55.803 -0.022 0.000 0.867 170 Q CB -0.224 28.449 28.738 -0.108 0.000 0.911 170 Q HN 0.892 nan 8.270 nan 0.000 0.417 171 E N 0.748 120.967 120.200 0.032 0.000 2.047 171 E HA -0.172 4.178 4.350 -0.001 0.000 0.191 171 E C 1.434 178.078 176.600 0.073 0.000 0.987 171 E CA 1.081 57.509 56.400 0.047 0.000 0.799 171 E CB -0.407 29.311 29.700 0.031 0.000 0.752 171 E HN 0.276 nan 8.360 nan 0.000 0.449 172 D N 1.875 122.342 120.400 0.112 0.000 2.123 172 D HA -0.094 4.546 4.640 -0.001 0.000 0.196 172 D C 2.017 178.336 176.300 0.032 0.000 0.992 172 D CA 1.951 56.058 54.000 0.179 0.000 0.833 172 D CB -0.445 40.581 40.800 0.378 0.000 0.954 172 D HN 0.295 nan 8.370 nan 0.000 0.455 173 A N 0.862 123.481 122.820 -0.335 0.000 1.873 173 A HA -0.109 4.211 4.320 -0.001 0.000 0.218 173 A C 2.441 179.946 177.584 -0.132 0.000 1.193 173 A CA 2.477 54.041 52.037 -0.788 0.000 0.629 173 A CB -1.301 17.442 19.000 -0.429 0.000 0.826 173 A HN 0.319 nan 8.150 nan 0.000 0.447 174 G N -0.849 108.000 108.800 0.082 0.000 2.442 174 G HA2 -0.005 3.955 3.960 -0.001 0.000 0.219 174 G HA3 -0.005 3.955 3.960 -0.001 0.000 0.219 174 G C 1.691 176.634 174.900 0.072 0.000 1.141 174 G CA 1.544 46.738 45.100 0.158 0.000 0.763 174 G HN 0.881 nan 8.290 nan 0.000 0.554 175 A N 0.870 123.734 122.820 0.073 0.000 1.968 175 A HA 0.412 4.731 4.320 -0.001 0.000 0.217 175 A C 2.761 180.372 177.584 0.045 0.000 1.169 175 A CA 1.920 53.995 52.037 0.064 0.000 0.638 175 A CB -0.565 18.475 19.000 0.068 0.000 0.812 175 A HN 0.672 nan 8.150 nan 0.000 0.446 176 A N -0.132 122.722 122.820 0.057 0.000 1.855 176 A HA -0.049 4.270 4.320 -0.001 0.000 0.215 176 A C 2.061 179.668 177.584 0.037 0.000 1.191 176 A CA 1.631 53.729 52.037 0.102 0.000 0.613 176 A CB -0.593 18.566 19.000 0.265 0.000 0.829 176 A HN 0.534 nan 8.150 nan 0.000 0.442 177 I N 0.065 120.584 120.570 -0.084 0.000 2.286 177 I HA -0.173 3.997 4.170 -0.001 0.000 0.248 177 I C 2.347 178.400 176.117 -0.108 0.000 1.115 177 I CA 2.268 63.473 61.300 -0.160 0.000 1.392 177 I CB -0.510 37.241 38.000 -0.416 0.000 1.065 177 I HN 0.322 nan 8.210 nan 0.000 0.418 178 T N 0.473 114.950 114.554 -0.129 0.000 2.708 178 T HA -0.163 4.187 4.350 -0.001 0.000 0.266 178 T C 2.061 176.780 174.700 0.033 0.000 1.037 178 T CA 1.433 63.545 62.100 0.020 0.000 1.146 178 T CB -0.265 68.669 68.868 0.109 0.000 0.865 178 T HN 0.345 nan 8.240 nan 0.000 0.435 179 R N 0.140 120.658 120.500 0.031 0.000 2.105 179 R HA -0.118 4.222 4.340 -0.001 0.000 0.239 179 R C 2.482 178.808 176.300 0.044 0.000 1.135 179 R CA 1.263 57.382 56.100 0.032 0.000 0.967 179 R CB -0.488 29.837 30.300 0.041 0.000 0.861 179 R HN 0.573 nan 8.270 nan 0.000 0.442 180 H N 1.184 120.250 119.070 -0.007 0.000 2.353 180 H HA -0.104 4.452 4.556 -0.000 0.000 0.300 180 H C 1.973 177.303 175.328 0.004 0.000 1.090 180 H CA 1.552 57.598 56.048 -0.004 0.000 1.327 180 H CB 0.042 29.797 29.762 -0.012 0.000 1.383 180 H HN 0.156 nan 8.280 nan 0.000 0.508 181 L N 0.418 121.595 121.223 -0.077 0.000 2.046 181 L HA -0.204 4.135 4.340 -0.001 0.000 0.208 181 L C 3.018 179.825 176.870 -0.105 0.000 1.077 181 L CA 0.780 55.561 54.840 -0.099 0.000 0.747 181 L CB -0.459 41.636 42.059 0.059 0.000 0.896 181 L HN 0.245 nan 8.230 nan 0.000 0.432 182 L N -0.853 120.336 121.223 -0.057 0.000 2.042 182 L HA -0.255 4.084 4.340 -0.001 0.000 0.210 182 L C 2.826 179.651 176.870 -0.075 0.000 1.076 182 L CA 1.454 56.265 54.840 -0.048 0.000 0.749 182 L CB -0.582 41.459 42.059 -0.030 0.000 0.893 182 L HN 0.253 nan 8.230 nan 0.000 0.432 183 S N -0.473 115.164 115.700 -0.106 0.000 2.440 183 S HA -0.127 4.343 4.470 -0.001 0.000 0.238 183 S C 1.877 176.395 174.600 -0.137 0.000 1.010 183 S CA 0.962 59.097 58.200 -0.107 0.000 0.972 183 S CB -0.130 63.012 63.200 -0.097 0.000 0.774 183 S HN 0.272 nan 8.310 nan 0.000 0.501 184 R N 0.244 120.623 120.500 -0.201 0.000 2.320 184 R HA 0.245 4.584 4.340 -0.001 0.000 0.211 184 R C 1.564 177.816 176.300 -0.079 0.000 0.931 184 R CA 0.558 56.563 56.100 -0.158 0.000 1.071 184 R CB -1.001 29.170 30.300 -0.214 0.000 1.025 184 R HN 0.507 nan 8.270 nan 0.000 0.495 185 G N 1.110 109.873 108.800 -0.062 0.000 2.141 185 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.242 185 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.242 185 G C -0.217 174.672 174.900 -0.019 0.000 0.982 185 G CA -0.197 44.883 45.100 -0.033 0.000 0.662 185 G HN 0.098 nan 8.290 nan 0.000 0.527 186 K N -0.023 120.365 120.400 -0.020 0.000 2.172 186 K HA 0.645 4.965 4.320 -0.001 0.000 0.276 186 K C 0.883 177.490 176.600 0.012 0.000 1.013 186 K CA -0.700 55.590 56.287 0.006 0.000 0.913 186 K CB 1.319 33.831 32.500 0.021 0.000 1.055 186 K HN 0.125 nan 8.250 nan 0.000 0.461 187 R N 1.343 121.857 120.500 0.024 0.000 2.544 187 R HA 0.132 4.472 4.340 -0.001 0.000 0.303 187 R C -0.019 176.301 176.300 0.034 0.000 0.939 187 R CA 0.064 56.175 56.100 0.018 0.000 1.102 187 R CB 0.633 30.939 30.300 0.009 0.000 1.440 187 R HN 0.445 nan 8.270 nan 0.000 0.532 188 R N 0.983 121.519 120.500 0.059 0.000 2.724 188 R HA 0.454 4.794 4.340 -0.001 0.000 0.284 188 R C -0.535 175.849 176.300 0.141 0.000 1.481 188 R CA -0.167 55.984 56.100 0.086 0.000 1.652 188 R CB 0.741 31.090 30.300 0.081 0.000 1.175 188 R HN -0.073 nan 8.270 nan 0.000 0.613 189 I N 1.177 121.846 120.570 0.165 0.000 2.312 189 I HA 0.276 4.446 4.170 -0.001 0.000 0.291 189 I C 1.080 177.446 176.117 0.415 0.000 1.031 189 I CA -0.370 61.091 61.300 0.269 0.000 1.293 189 I CB 1.411 39.573 38.000 0.269 0.000 1.403 189 I HN 0.385 nan 8.210 nan 0.000 0.484 190 G N 5.258 114.307 108.800 0.414 0.000 2.528 190 G HA2 0.490 4.450 3.960 -0.001 0.000 0.289 190 G HA3 0.490 4.450 3.960 -0.001 0.000 0.289 190 G C -1.369 173.738 174.900 0.345 0.000 1.192 190 G CA -0.291 45.092 45.100 0.471 0.000 0.921 190 G HN 0.457 nan 8.290 nan 0.000 0.512 191 F N 0.500 120.438 119.950 -0.021 0.000 2.493 191 F HA 0.578 5.104 4.527 -0.001 0.000 0.329 191 F C -1.211 174.534 175.800 -0.092 0.000 1.126 191 F CA -1.180 56.591 58.000 -0.381 0.000 0.937 191 F CB 1.851 40.251 39.000 -1.001 0.000 1.146 191 F HN 0.185 nan 8.300 nan 0.000 0.442 192 L N 5.843 126.644 121.223 -0.702 0.000 2.262 192 L HA 0.590 4.930 4.340 -0.001 0.000 0.288 192 L C 0.194 176.612 176.870 -0.754 0.000 1.035 192 L CA -0.534 54.030 54.840 -0.459 0.000 0.820 192 L CB 0.943 42.797 42.059 -0.342 0.000 1.204 192 L HN 0.733 nan 8.230 nan 0.000 0.424 193 G N 2.409 111.048 108.800 -0.268 0.000 2.415 193 G HA2 0.796 4.756 3.960 -0.001 0.000 0.327 193 G HA3 0.796 4.756 3.960 -0.001 0.000 0.327 193 G C -1.239 173.615 174.900 -0.077 0.000 1.182 193 G CA -0.251 44.781 45.100 -0.113 0.000 0.924 193 G HN 0.777 nan 8.290 nan 0.000 0.470 194 A N 1.394 124.146 122.820 -0.114 0.000 2.498 194 A HA 0.783 5.103 4.320 -0.001 0.000 0.298 194 A C 0.406 177.912 177.584 -0.129 0.000 1.075 194 A CA 0.114 52.090 52.037 -0.102 0.000 0.714 194 A CB 1.778 20.712 19.000 -0.110 0.000 1.299 194 A HN 1.345 nan 8.150 nan 0.000 0.407 195 Q N -0.876 118.843 119.800 -0.135 0.000 3.458 195 Q HA -0.247 4.093 4.340 -0.001 0.000 0.210 195 Q C 0.356 176.255 176.000 -0.169 0.000 2.737 195 Q CA 2.526 58.203 55.803 -0.211 0.000 0.294 195 Q CB -1.399 27.102 28.738 -0.395 0.000 0.233 195 Q HN 1.831 nan 8.270 nan 0.000 0.500 196 L N 1.003 122.145 121.223 -0.134 0.000 4.351 196 L HA -0.186 4.153 4.340 -0.001 0.000 0.410 196 L C 0.067 176.891 176.870 -0.077 0.000 1.150 196 L CA 1.716 56.507 54.840 -0.082 0.000 0.961 196 L CB -2.803 39.223 42.059 -0.055 0.000 2.130 196 L HN 0.771 nan 8.230 nan 0.000 0.787 197 D N -0.382 119.958 120.400 -0.100 0.000 2.349 197 D HA -0.062 4.577 4.640 -0.001 0.000 0.239 197 D C 1.077 177.364 176.300 -0.020 0.000 1.315 197 D CA 0.189 54.172 54.000 -0.029 0.000 0.937 197 D CB 0.719 41.548 40.800 0.048 0.000 1.133 197 D HN 0.459 nan 8.370 nan 0.000 0.489 198 E N -0.161 120.036 120.200 -0.005 0.000 2.110 198 E HA -0.217 4.133 4.350 -0.001 0.000 0.193 198 E C 2.068 178.645 176.600 -0.037 0.000 0.988 198 E CA 0.821 57.201 56.400 -0.033 0.000 0.804 198 E CB 0.132 29.803 29.700 -0.048 0.000 0.745 198 E HN 0.364 nan 8.360 nan 0.000 0.458 199 R N 0.232 120.726 120.500 -0.010 0.000 2.090 199 R HA 0.010 4.350 4.340 -0.001 0.000 0.228 199 R C 1.369 177.634 176.300 -0.059 0.000 1.110 199 R CA 0.402 56.486 56.100 -0.026 0.000 0.973 199 R CB -0.108 30.209 30.300 0.028 0.000 0.869 199 R HN 0.022 nan 8.270 nan 0.000 0.440 203 R N 1.417 121.873 120.500 -0.073 0.000 2.096 203 R HA -0.113 4.226 4.340 -0.001 0.000 0.240 203 R C 2.206 178.517 176.300 0.019 0.000 1.139 203 R CA 1.824 57.911 56.100 -0.022 0.000 0.952 203 R CB -0.277 29.941 30.300 -0.135 0.000 0.854 203 R HN 0.070 nan 8.270 nan 0.000 0.436 204 L N 1.125 122.205 121.223 -0.239 0.000 2.046 204 L HA -0.189 4.151 4.340 -0.001 0.000 0.208 204 L C 1.263 178.034 176.870 -0.165 0.000 1.077 204 L CA 1.939 56.440 54.840 -0.566 0.000 0.747 204 L CB -0.443 41.162 42.059 -0.756 0.000 0.896 204 L HN 0.139 nan 8.230 nan 0.000 0.432 205 D N -0.468 119.872 120.400 -0.099 0.000 2.144 205 D HA -0.136 4.503 4.640 -0.001 0.000 0.199 205 D C 2.085 178.393 176.300 0.012 0.000 0.984 205 D CA 1.405 55.379 54.000 -0.043 0.000 0.834 205 D CB -0.441 40.333 40.800 -0.043 0.000 0.955 205 D HN 0.523 nan 8.370 nan 0.000 0.465 206 G N 0.049 108.882 108.800 0.055 0.000 2.414 206 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.215 206 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.215 206 G C 1.603 176.581 174.900 0.130 0.000 1.188 206 G CA 0.803 45.956 45.100 0.088 0.000 0.783 206 G HN 0.351 nan 8.290 nan 0.000 0.537 207 Y N 1.622 121.974 120.300 0.086 0.000 2.151 207 Y HA -0.183 4.366 4.550 -0.000 0.000 0.284 207 Y C 2.912 178.835 175.900 0.038 0.000 1.166 207 Y CA 2.204 60.385 58.100 0.136 0.000 1.163 207 Y CB -0.231 38.422 38.460 0.322 0.000 0.974 207 Y HN 0.102 nan 8.280 nan 0.000 0.511 208 R N 0.137 120.610 120.500 -0.045 0.000 2.075 208 R HA -0.083 4.256 4.340 -0.001 0.000 0.232 208 R C 2.607 178.821 176.300 -0.143 0.000 1.126 208 R CA 1.173 57.167 56.100 -0.175 0.000 0.963 208 R CB -0.602 29.664 30.300 -0.056 0.000 0.858 208 R HN 0.488 nan 8.270 nan 0.000 0.435 209 A N 1.007 123.785 122.820 -0.070 0.000 1.930 209 A HA -0.058 4.261 4.320 -0.001 0.000 0.217 209 A C 2.306 179.855 177.584 -0.059 0.000 1.175 209 A CA 1.534 53.541 52.037 -0.050 0.000 0.627 209 A CB -0.509 18.481 19.000 -0.017 0.000 0.815 209 A HN 0.391 nan 8.150 nan 0.000 0.443 210 A N -0.199 122.581 122.820 -0.065 0.000 1.898 210 A HA 0.012 4.332 4.320 -0.001 0.000 0.216 210 A C 2.134 179.654 177.584 -0.107 0.000 1.181 210 A CA 1.397 53.396 52.037 -0.064 0.000 0.620 210 A CB -0.511 18.465 19.000 -0.040 0.000 0.819 210 A HN 0.460 nan 8.150 nan 0.000 0.442 211 L N -0.709 120.397 121.223 -0.194 0.000 2.109 211 L HA -0.133 4.207 4.340 -0.001 0.000 0.207 211 L C 2.020 178.811 176.870 -0.132 0.000 1.086 211 L CA 1.129 55.847 54.840 -0.203 0.000 0.760 211 L CB -0.693 41.154 42.059 -0.354 0.000 0.910 211 L HN 0.301 nan 8.230 nan 0.000 0.437 212 D N 0.654 120.983 120.400 -0.119 0.000 2.123 212 D HA -0.187 4.453 4.640 -0.001 0.000 0.196 212 D C 2.217 178.482 176.300 -0.058 0.000 0.992 212 D CA 1.619 55.571 54.000 -0.080 0.000 0.833 212 D CB 0.065 40.824 40.800 -0.068 0.000 0.954 212 D HN 0.298 nan 8.370 nan 0.000 0.455 213 A N 0.721 123.509 122.820 -0.053 0.000 1.978 213 A HA -0.036 4.283 4.320 -0.001 0.000 0.220 213 A C 2.085 179.648 177.584 -0.036 0.000 1.170 213 A CA 1.943 53.958 52.037 -0.036 0.000 0.636 213 A CB -0.305 18.678 19.000 -0.028 0.000 0.810 213 A HN 0.235 nan 8.150 nan 0.000 0.448 214 A N -1.302 121.491 122.820 -0.045 0.000 2.345 214 A HA 0.375 4.694 4.320 -0.001 0.000 0.225 214 A C 0.636 178.197 177.584 -0.040 0.000 1.243 214 A CA 0.825 52.839 52.037 -0.039 0.000 0.875 214 A CB -0.352 18.623 19.000 -0.042 0.000 0.929 214 A HN 0.496 nan 8.150 nan 0.000 0.502 215 D N -2.222 118.151 120.400 -0.044 0.000 2.686 215 D HA -0.185 4.454 4.640 -0.001 0.000 0.235 215 D C 0.279 176.552 176.300 -0.044 0.000 1.160 215 D CA 0.992 54.967 54.000 -0.042 0.000 0.645 215 D CB -1.679 39.102 40.800 -0.031 0.000 1.039 215 D HN 0.334 nan 8.370 nan 0.000 0.423 216 C N 0.451 119.715 119.300 -0.061 0.000 3.385 216 C HA 0.267 4.727 4.460 -0.001 0.000 0.288 216 C C 1.149 176.093 174.990 -0.077 0.000 1.429 216 C CA -0.567 58.416 59.018 -0.058 0.000 1.778 216 C CB -0.805 26.901 27.740 -0.056 0.000 2.503 216 C HN 0.361 nan 8.230 nan 0.000 0.646 217 R N 2.039 122.482 120.500 -0.095 0.000 2.594 217 R HA 0.279 4.619 4.340 -0.001 0.000 0.272 217 R C -1.090 175.169 176.300 -0.068 0.000 1.074 217 R CA 0.938 56.972 56.100 -0.109 0.000 1.105 217 R CB 0.311 30.544 30.300 -0.113 0.000 1.008 217 R HN 0.243 nan 8.270 nan 0.000 0.472 218 D N 1.989 122.354 120.400 -0.059 0.000 2.688 218 D HA 0.158 4.798 4.640 -0.001 0.000 0.210 218 D C 0.083 176.333 176.300 -0.084 0.000 1.333 218 D CA -0.139 53.827 54.000 -0.057 0.000 0.920 218 D CB 1.659 42.434 40.800 -0.042 0.000 1.554 218 D HN 0.538 nan 8.370 nan 0.000 0.579 219 A N 2.600 125.362 122.820 -0.096 0.000 1.978 219 A HA -0.006 4.313 4.320 -0.001 0.000 0.220 219 A C 1.949 179.397 177.584 -0.227 0.000 1.170 219 A CA 2.009 53.965 52.037 -0.135 0.000 0.636 219 A CB -0.589 18.348 19.000 -0.105 0.000 0.810 219 A HN 0.604 nan 8.150 nan 0.000 0.448 220 G N -1.080 107.604 108.800 -0.195 0.000 2.586 220 G HA2 0.081 4.040 3.960 -0.001 0.000 0.215 220 G HA3 0.081 4.040 3.960 -0.001 0.000 0.215 220 G C 1.054 175.668 174.900 -0.476 0.000 1.128 220 G CA 0.738 45.692 45.100 -0.244 0.000 0.774 220 G HN 0.469 nan 8.290 nan 0.000 0.543 221 L N -0.360 120.569 121.223 -0.492 0.000 2.959 221 L HA 0.333 4.672 4.340 -0.001 0.000 0.259 221 L C 0.073 176.498 176.870 -0.741 0.000 1.185 221 L CA -0.065 54.389 54.840 -0.644 0.000 0.998 221 L CB 0.505 42.517 42.059 -0.077 0.000 1.337 221 L HN 0.118 nan 8.230 nan 0.000 0.555 222 E N 0.346 120.110 120.200 -0.727 0.000 2.166 222 E HA 0.280 4.629 4.350 -0.001 0.000 0.275 222 E C -1.292 174.969 176.600 -0.564 0.000 0.941 222 E CA -0.452 55.705 56.400 -0.406 0.000 0.784 222 E CB 1.585 31.171 29.700 -0.190 0.000 1.115 222 E HN 0.068 nan 8.360 nan 0.000 0.399 223 W N 4.626 125.963 121.300 0.061 0.000 2.543 223 W HA 0.347 5.007 4.660 -0.001 0.000 0.318 223 W C -1.187 175.345 176.519 0.021 0.000 1.002 223 W CA -0.565 56.791 57.345 0.018 0.000 1.302 223 W CB 0.858 30.307 29.460 -0.017 0.000 1.299 223 W HN 0.316 nan 8.180 nan 0.000 0.424 224 L N 3.559 124.882 121.223 0.167 0.000 2.298 224 L HA 0.391 4.731 4.340 -0.001 0.000 0.284 224 L C -0.052 176.858 176.870 0.066 0.000 1.013 224 L CA -0.243 54.657 54.840 0.100 0.000 0.824 224 L CB 1.575 43.661 42.059 0.045 0.000 1.221 224 L HN 0.169 nan 8.230 nan 0.000 0.418 225 D N 5.172 125.594 120.400 0.037 0.000 2.375 225 D HA 0.320 4.959 4.640 -0.001 0.000 0.247 225 D C -1.939 174.352 176.300 -0.015 0.000 1.061 225 D CA -1.883 52.125 54.000 0.014 0.000 0.834 225 D CB 3.114 43.917 40.800 0.006 0.000 1.247 225 D HN 0.178 nan 8.370 nan 0.000 0.489 226 P HA -0.085 nan 4.420 nan 0.000 0.223 226 P C 0.498 177.775 177.300 -0.039 0.000 1.151 226 P CA 0.684 63.766 63.100 -0.029 0.000 0.787 226 P CB 0.294 31.983 31.700 -0.017 0.000 0.788 227 Q N 0.927 120.708 119.800 -0.032 0.000 2.492 227 Q HA 0.258 4.598 4.340 -0.001 0.000 0.238 227 Q C -2.388 173.583 176.000 -0.049 0.000 1.045 227 Q CA -2.164 53.621 55.803 -0.031 0.000 0.934 227 Q CB -1.214 27.512 28.738 -0.020 0.000 1.276 227 Q HN 0.075 nan 8.270 nan 0.000 0.521 228 P HA -0.046 nan 4.420 nan 0.000 0.269 228 P C -0.556 176.723 177.300 -0.036 0.000 1.209 228 P CA 0.076 63.154 63.100 -0.037 0.000 0.776 228 P CB 0.598 32.310 31.700 0.020 0.000 0.876 229 S N 1.262 116.934 115.700 -0.046 0.000 2.585 229 S HA 0.551 5.021 4.470 -0.001 0.000 0.273 229 S C 0.208 174.798 174.600 -0.016 0.000 1.339 229 S CA -0.148 58.026 58.200 -0.043 0.000 1.028 229 S CB -0.000 63.168 63.200 -0.054 0.000 0.906 229 S HN 0.674 nan 8.310 nan 0.000 0.528 235 A N 0.795 123.570 122.820 -0.074 0.000 1.902 235 A HA 0.156 4.476 4.320 -0.001 0.000 0.217 235 A C 1.198 178.728 177.584 -0.091 0.000 1.181 235 A CA 1.795 53.788 52.037 -0.073 0.000 0.623 235 A CB -0.518 18.451 19.000 -0.052 0.000 0.818 235 A HN 0.364 nan 8.150 nan 0.000 0.443 239 D N 1.222 121.519 120.400 -0.173 0.000 2.126 239 D HA -0.231 4.409 4.640 -0.001 0.000 0.190 239 D C 1.939 178.140 176.300 -0.166 0.000 1.001 239 D CA 2.057 55.974 54.000 -0.137 0.000 0.841 239 D CB -0.157 40.583 40.800 -0.100 0.000 0.949 239 D HN 0.331 nan 8.370 nan 0.000 0.446 240 R N 0.611 120.982 120.500 -0.215 0.000 2.083 240 R HA -0.139 4.200 4.340 -0.001 0.000 0.237 240 R C 2.156 178.261 176.300 -0.325 0.000 1.137 240 R CA 1.655 57.619 56.100 -0.227 0.000 0.951 240 R CB -0.274 29.880 30.300 -0.243 0.000 0.851 240 R HN 0.142 nan 8.270 nan 0.000 0.434 241 A N 1.297 123.723 122.820 -0.656 0.000 1.883 241 A HA -0.135 4.184 4.320 -0.001 0.000 0.217 241 A C 2.239 179.663 177.584 -0.267 0.000 1.186 241 A CA 1.354 52.861 52.037 -0.884 0.000 0.624 241 A CB -0.606 17.534 19.000 -1.433 0.000 0.822 241 A HN 0.372 nan 8.150 nan 0.000 0.444 242 L N -1.119 119.981 121.223 -0.205 0.000 2.376 242 L HA -0.108 4.232 4.340 -0.001 0.000 0.219 242 L C 2.903 179.754 176.870 -0.032 0.000 1.133 242 L CA 0.754 55.548 54.840 -0.077 0.000 0.816 242 L CB -0.593 41.422 42.059 -0.074 0.000 0.933 242 L HN 0.495 nan 8.230 nan 0.000 0.449 243 A N 0.260 123.053 122.820 -0.044 0.000 1.855 243 A HA -0.132 4.187 4.320 -0.001 0.000 0.213 243 A C 2.151 179.755 177.584 0.033 0.000 1.195 243 A CA 0.900 52.932 52.037 -0.008 0.000 0.610 243 A CB -0.243 18.746 19.000 -0.019 0.000 0.837 243 A HN 0.350 nan 8.150 nan 0.000 0.444 244 E N -0.689 119.549 120.200 0.064 0.000 2.051 244 E HA -0.106 4.243 4.350 -0.001 0.000 0.192 244 E C 0.192 176.880 176.600 0.146 0.000 0.991 244 E CA 0.744 57.225 56.400 0.135 0.000 0.799 244 E CB 0.021 29.876 29.700 0.257 0.000 0.748 244 E HN 0.172 nan 8.360 nan 0.000 0.449 245 R N 0.123 120.726 120.500 0.171 0.000 2.585 245 R HA 0.170 4.509 4.340 -0.001 0.000 0.278 245 R C -2.312 174.057 176.300 0.114 0.000 1.663 245 R CA -1.600 54.602 56.100 0.170 0.000 1.592 245 R CB 0.845 31.314 30.300 0.282 0.000 1.200 245 R HN 0.060 nan 8.270 nan 0.000 0.611 246 P HA -0.131 nan 4.420 nan 0.000 0.225 246 P C 0.712 178.042 177.300 0.051 0.000 1.148 246 P CA 1.056 64.182 63.100 0.044 0.000 0.779 246 P CB 0.289 32.007 31.700 0.031 0.000 0.780 247 D N -1.560 118.879 120.400 0.065 0.000 2.355 247 D HA -0.067 4.572 4.640 -0.001 0.000 0.218 247 D C 0.393 176.740 176.300 0.079 0.000 1.004 247 D CA -0.076 53.961 54.000 0.061 0.000 0.880 247 D CB -1.272 39.562 40.800 0.056 0.000 0.911 247 D HN 0.075 nan 8.370 nan 0.000 0.528 248 C N 3.016 122.382 119.300 0.109 0.000 2.590 248 C HA 0.036 4.495 4.460 -0.001 0.000 0.411 248 C C 1.187 176.236 174.990 0.099 0.000 1.420 248 C CA 0.215 59.316 59.018 0.139 0.000 1.643 248 C CB -0.408 27.451 27.740 0.199 0.000 2.528 248 C HN 0.394 nan 8.230 nan 0.000 0.606 249 D N 3.564 124.023 120.400 0.098 0.000 2.469 249 D HA 0.407 5.046 4.640 -0.001 0.000 0.213 249 D C -0.036 176.311 176.300 0.079 0.000 1.135 249 D CA 0.511 54.554 54.000 0.072 0.000 0.834 249 D CB 0.141 40.973 40.800 0.053 0.000 1.009 249 D HN 0.832 nan 8.370 nan 0.000 0.507 250 A N -0.021 122.867 122.820 0.113 0.000 2.605 250 A HA 0.649 4.969 4.320 -0.001 0.000 0.294 250 A C -1.958 175.730 177.584 0.173 0.000 1.062 250 A CA -0.820 51.293 52.037 0.126 0.000 0.682 250 A CB 1.017 20.094 19.000 0.128 0.000 1.278 250 A HN 0.112 nan 8.150 nan 0.000 0.410 251 L N 1.628 122.946 121.223 0.158 0.000 2.381 251 L HA 0.554 4.894 4.340 -0.001 0.000 0.274 251 L C -1.156 175.845 176.870 0.219 0.000 0.988 251 L CA -0.507 54.433 54.840 0.166 0.000 0.824 251 L CB 1.946 44.044 42.059 0.065 0.000 1.263 251 L HN 0.739 nan 8.230 nan 0.000 0.410 252 F N 3.980 123.962 119.950 0.053 0.000 2.371 252 F HA 0.461 4.987 4.527 -0.001 0.000 0.363 252 F C -0.171 175.466 175.800 -0.271 0.000 1.122 252 F CA -1.382 56.613 58.000 -0.009 0.000 1.129 252 F CB 0.403 39.485 39.000 0.138 0.000 1.173 252 F HN 0.354 nan 8.300 nan 0.000 0.489 253 C N 5.771 124.912 119.300 -0.265 0.000 2.350 253 C HA 0.229 4.689 4.460 -0.001 0.000 0.348 253 C C 1.976 176.554 174.990 -0.686 0.000 1.260 253 C CA -0.895 57.792 59.018 -0.551 0.000 1.966 253 C CB -0.075 27.528 27.740 -0.228 0.000 2.380 253 C HN 1.037 nan 8.230 nan 0.000 0.535 254 C N 1.131 119.896 119.300 -0.890 0.000 2.466 254 C HA 0.095 4.555 4.460 -0.001 0.000 0.283 254 C C 0.685 175.541 174.990 -0.224 0.000 1.472 254 C CA 0.194 58.795 59.018 -0.696 0.000 1.765 254 C CB -2.264 25.132 27.740 -0.575 0.000 1.724 254 C HN 0.919 nan 8.230 nan 0.000 0.560 255 N N -0.760 117.880 118.700 -0.101 0.000 2.598 255 N HA 0.112 4.852 4.740 -0.001 0.000 0.263 255 N C -0.803 174.725 175.510 0.031 0.000 1.254 255 N CA -0.403 52.674 53.050 0.045 0.000 0.863 255 N CB 1.382 39.868 38.487 -0.002 0.000 1.586 255 N HN -0.088 nan 8.380 nan 0.000 0.491 256 D N 0.764 121.199 120.400 0.057 0.000 2.178 256 D HA -0.144 4.495 4.640 -0.001 0.000 0.202 256 D C 1.175 177.481 176.300 0.009 0.000 0.974 256 D CA 1.340 55.360 54.000 0.034 0.000 0.841 256 D CB -0.017 40.800 40.800 0.028 0.000 0.953 256 D HN 0.658 nan 8.370 nan 0.000 0.478 257 D N 1.034 121.436 120.400 0.003 0.000 2.104 257 D HA -0.191 4.448 4.640 -0.001 0.000 0.194 257 D C 2.295 178.581 176.300 -0.023 0.000 0.994 257 D CA 0.708 54.706 54.000 -0.004 0.000 0.830 257 D CB -0.985 39.815 40.800 0.000 0.000 0.959 257 D HN 0.251 nan 8.370 nan 0.000 0.452 258 L N 0.367 121.562 121.223 -0.047 0.000 2.042 258 L HA -0.152 4.188 4.340 -0.001 0.000 0.210 258 L C 2.832 179.663 176.870 -0.065 0.000 1.076 258 L CA 1.498 56.294 54.840 -0.075 0.000 0.749 258 L CB -0.664 41.320 42.059 -0.126 0.000 0.893 258 L HN 0.124 nan 8.230 nan 0.000 0.432 259 A N 0.155 122.948 122.820 -0.046 0.000 1.898 259 A HA -0.155 4.164 4.320 -0.001 0.000 0.216 259 A C 2.211 179.786 177.584 -0.014 0.000 1.181 259 A CA 1.402 53.425 52.037 -0.024 0.000 0.620 259 A CB -0.602 18.406 19.000 0.012 0.000 0.819 259 A HN 0.346 nan 8.150 nan 0.000 0.442 260 I N -0.336 120.229 120.570 -0.008 0.000 2.226 260 I HA -0.203 3.966 4.170 -0.001 0.000 0.245 260 I C 2.680 178.791 176.117 -0.010 0.000 1.100 260 I CA 1.162 62.462 61.300 -0.001 0.000 1.374 260 I CB -0.511 37.495 38.000 0.010 0.000 1.057 260 I HN 0.401 nan 8.210 nan 0.000 0.413 261 G N 0.285 109.072 108.800 -0.021 0.000 2.404 261 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.215 261 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.215 261 G C 1.860 176.737 174.900 -0.038 0.000 1.174 261 G CA 0.766 45.849 45.100 -0.029 0.000 0.780 261 G HN 0.482 nan 8.290 nan 0.000 0.537 262 A N 0.354 123.144 122.820 -0.049 0.000 1.902 262 A HA 0.058 4.378 4.320 -0.001 0.000 0.217 262 A C 2.349 179.911 177.584 -0.037 0.000 1.181 262 A CA 1.695 53.697 52.037 -0.058 0.000 0.623 262 A CB -0.451 18.505 19.000 -0.073 0.000 0.818 262 A HN 0.412 nan 8.150 nan 0.000 0.443 263 L N -0.149 121.061 121.223 -0.022 0.000 1.994 263 L HA -0.063 4.277 4.340 -0.001 0.000 0.208 263 L C 2.711 179.575 176.870 -0.010 0.000 1.071 263 L CA 2.315 57.149 54.840 -0.010 0.000 0.745 263 L CB -0.987 41.071 42.059 -0.001 0.000 0.892 263 L HN 0.342 nan 8.230 nan 0.000 0.431 264 A N -0.610 122.205 122.820 -0.009 0.000 1.940 264 A HA -0.258 4.062 4.320 -0.001 0.000 0.219 264 A C 2.431 180.007 177.584 -0.013 0.000 1.176 264 A CA 1.847 53.880 52.037 -0.007 0.000 0.631 264 A CB -0.606 18.392 19.000 -0.004 0.000 0.814 264 A HN 0.472 nan 8.150 nan 0.000 0.446 265 R N 1.019 121.506 120.500 -0.023 0.000 2.066 265 R HA -0.115 4.225 4.340 -0.001 0.000 0.232 265 R C 2.492 178.776 176.300 -0.027 0.000 1.131 265 R CA 2.375 58.457 56.100 -0.029 0.000 0.955 265 R CB -0.956 29.318 30.300 -0.043 0.000 0.851 265 R HN 0.593 nan 8.270 nan 0.000 0.432 266 S N 0.078 115.762 115.700 -0.028 0.000 2.370 266 S HA -0.205 4.265 4.470 -0.001 0.000 0.226 266 S C 1.805 176.397 174.600 -0.014 0.000 1.033 266 S CA 1.017 59.203 58.200 -0.022 0.000 1.011 266 S CB -0.395 62.794 63.200 -0.019 0.000 0.852 266 S HN 0.319 nan 8.310 nan 0.000 0.457 267 Q N 1.294 121.088 119.800 -0.009 0.000 2.050 267 Q HA -0.127 4.213 4.340 -0.001 0.000 0.202 267 Q C 2.389 178.385 176.000 -0.006 0.000 0.980 267 Q CA 1.792 57.592 55.803 -0.005 0.000 0.840 267 Q CB -0.944 27.793 28.738 -0.001 0.000 0.898 267 Q HN 0.821 nan 8.270 nan 0.000 0.424 268 Q N 0.158 119.953 119.800 -0.009 0.000 2.152 268 Q HA -0.130 4.210 4.340 -0.001 0.000 0.206 268 Q C 1.678 177.672 176.000 -0.011 0.000 0.985 268 Q CA 0.929 56.726 55.803 -0.010 0.000 0.863 268 Q CB -0.002 28.728 28.738 -0.012 0.000 0.904 268 Q HN 0.343 nan 8.270 nan 0.000 0.422 269 L N -0.745 120.469 121.223 -0.014 0.000 2.612 269 L HA 0.141 4.481 4.340 -0.001 0.000 0.230 269 L C 1.062 177.926 176.870 -0.010 0.000 1.140 269 L CA 0.340 55.172 54.840 -0.014 0.000 0.896 269 L CB -0.030 42.016 42.059 -0.021 0.000 1.065 269 L HN 0.430 nan 8.230 nan 0.000 0.447 270 G N 1.239 110.035 108.800 -0.007 0.000 2.198 270 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.260 270 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.260 270 G C 0.158 175.056 174.900 -0.003 0.000 1.025 270 G CA -0.053 45.044 45.100 -0.004 0.000 0.769 270 G HN 0.341 nan 8.290 nan 0.000 0.507 271 I N 1.002 121.569 120.570 -0.005 0.000 2.395 271 I HA 0.492 4.662 4.170 -0.001 0.000 0.289 271 I C 1.047 177.165 176.117 0.001 0.000 1.023 271 I CA -0.355 60.943 61.300 -0.002 0.000 1.350 271 I CB 1.521 39.518 38.000 -0.006 0.000 1.409 271 I HN 0.296 nan 8.210 nan 0.000 0.507 272 A N 7.021 129.843 122.820 0.004 0.000 2.409 272 A HA 0.518 4.837 4.320 -0.001 0.000 0.267 272 A C -0.360 177.229 177.584 0.008 0.000 1.127 272 A CA -0.207 51.833 52.037 0.006 0.000 0.795 272 A CB 0.246 19.249 19.000 0.006 0.000 1.061 272 A HN 0.488 nan 8.150 nan 0.000 0.502 273 V N 5.714 125.634 119.914 0.009 0.000 2.444 273 V HA 0.377 4.497 4.120 -0.001 0.000 0.294 273 V C -1.877 174.225 176.094 0.013 0.000 1.022 273 V CA -0.862 61.446 62.300 0.013 0.000 0.850 273 V CB 2.073 33.903 31.823 0.012 0.000 0.992 273 V HN 0.859 nan 8.190 nan 0.000 0.426 274 P HA 0.191 nan 4.420 nan 0.000 0.261 274 P C 0.862 178.172 177.300 0.016 0.000 1.268 274 P CA 0.015 63.127 63.100 0.021 0.000 0.833 274 P CB 0.668 32.383 31.700 0.025 0.000 1.231 275 E N 0.517 120.725 120.200 0.012 0.000 2.049 275 E HA -0.189 4.160 4.350 -0.001 0.000 0.198 275 E C 2.191 178.798 176.600 0.012 0.000 1.007 275 E CA 1.368 57.773 56.400 0.010 0.000 0.809 275 E CB -0.377 29.327 29.700 0.007 0.000 0.749 275 E HN 0.178 nan 8.360 nan 0.000 0.450 276 R N -0.458 120.050 120.500 0.013 0.000 2.090 276 R HA 0.132 4.472 4.340 -0.001 0.000 0.219 276 R C -0.210 176.103 176.300 0.022 0.000 1.100 276 R CA 0.401 56.511 56.100 0.016 0.000 0.991 276 R CB 0.229 30.537 30.300 0.013 0.000 0.893 276 R HN 0.155 nan 8.270 nan 0.000 0.443 277 L N 0.805 122.042 121.223 0.022 0.000 2.476 277 L HA 0.553 4.893 4.340 -0.001 0.000 0.269 277 L C -1.461 175.429 176.870 0.034 0.000 0.965 277 L CA -0.533 54.325 54.840 0.031 0.000 0.845 277 L CB 1.822 43.895 42.059 0.023 0.000 1.259 277 L HN 0.139 nan 8.230 nan 0.000 0.403 278 A N 5.869 128.717 122.820 0.046 0.000 2.304 278 A HA 0.842 5.161 4.320 -0.001 0.000 0.301 278 A C -0.636 176.991 177.584 0.072 0.000 1.132 278 A CA -0.413 51.657 52.037 0.055 0.000 0.819 278 A CB 0.502 19.536 19.000 0.056 0.000 1.094 278 A HN 0.696 nan 8.150 nan 0.000 0.492 279 I N 0.965 121.578 120.570 0.072 0.000 2.533 279 I HA 0.591 4.761 4.170 -0.001 0.000 0.290 279 I C 0.122 176.298 176.117 0.099 0.000 1.056 279 I CA -0.344 61.003 61.300 0.078 0.000 1.057 279 I CB 2.123 40.148 38.000 0.043 0.000 1.240 279 I HN 0.747 nan 8.210 nan 0.000 0.423 280 A N 3.963 126.868 122.820 0.143 0.000 2.435 280 A HA 0.934 5.253 4.320 -0.001 0.000 0.304 280 A C -0.275 177.443 177.584 0.224 0.000 1.064 280 A CA -0.383 51.751 52.037 0.161 0.000 0.727 280 A CB 1.735 20.837 19.000 0.170 0.000 1.284 280 A HN 0.802 nan 8.150 nan 0.000 0.415 281 G N -0.673 108.242 108.800 0.193 0.000 3.008 281 G HA2 0.693 4.653 3.960 -0.001 0.000 0.181 281 G HA3 0.693 4.653 3.960 -0.001 0.000 0.181 281 G C -1.305 173.829 174.900 0.390 0.000 1.309 281 G CA -0.611 44.619 45.100 0.217 0.000 1.009 281 G HN 0.955 nan 8.290 nan 0.000 0.584 282 F N -1.040 118.970 119.950 0.100 0.000 2.635 282 F HA 0.394 4.920 4.527 -0.001 0.000 0.314 282 F C 0.397 176.219 175.800 0.036 0.000 1.119 282 F CA -0.308 57.761 58.000 0.114 0.000 1.000 282 F CB 1.697 40.810 39.000 0.188 0.000 1.278 282 F HN 0.720 nan 8.300 nan 0.000 0.446 283 N N 1.481 119.946 118.700 -0.392 0.000 2.973 283 N HA -0.211 4.528 4.740 -0.001 0.000 0.179 283 N C -0.710 174.681 175.510 -0.197 0.000 1.359 283 N CA 0.709 53.602 53.050 -0.261 0.000 1.332 283 N CB -0.691 37.769 38.487 -0.046 0.000 0.985 283 N HN 0.760 nan 8.380 nan 0.000 0.570 284 D N 0.709 121.027 120.400 -0.138 0.000 2.718 284 D HA -0.138 4.502 4.640 -0.001 0.000 0.242 284 D C -0.570 175.695 176.300 -0.059 0.000 1.123 284 D CA 0.807 54.748 54.000 -0.099 0.000 0.690 284 D CB -0.937 39.787 40.800 -0.126 0.000 1.059 284 D HN 0.447 nan 8.370 nan 0.000 0.429 285 L N 0.420 121.624 121.223 -0.032 0.000 2.482 285 L HA 0.052 4.392 4.340 -0.001 0.000 0.273 285 L C 2.300 179.189 176.870 0.031 0.000 1.228 285 L CA -0.074 54.763 54.840 -0.005 0.000 0.827 285 L CB 0.232 42.293 42.059 0.004 0.000 1.099 285 L HN 0.257 nan 8.230 nan 0.000 0.494 286 Q N 1.589 121.425 119.800 0.060 0.000 2.118 286 Q HA -0.203 4.136 4.340 -0.001 0.000 0.211 286 Q C -0.712 175.421 176.000 0.221 0.000 0.998 286 Q CA 2.261 58.145 55.803 0.134 0.000 0.872 286 Q CB -0.699 28.107 28.738 0.113 0.000 0.925 286 Q HN 0.597 nan 8.270 nan 0.000 0.414 287 P HA -0.021 nan 4.420 nan 0.000 0.230 287 P C 0.380 177.763 177.300 0.138 0.000 1.158 287 P CA 1.290 64.504 63.100 0.190 0.000 0.769 287 P CB -0.095 31.669 31.700 0.106 0.000 0.807 288 A N 0.853 123.707 122.820 0.057 0.000 1.877 288 A HA -0.119 4.201 4.320 -0.001 0.000 0.216 288 A C 2.327 179.850 177.584 -0.102 0.000 1.186 288 A CA 2.088 54.115 52.037 -0.016 0.000 0.620 288 A CB -1.562 17.416 19.000 -0.036 0.000 0.822 288 A HN 0.216 nan 8.150 nan 0.000 0.443 289 A N -1.868 120.813 122.820 -0.232 0.000 2.067 289 A HA -0.065 4.255 4.320 -0.001 0.000 0.219 289 A C 1.350 178.530 177.584 -0.675 0.000 1.158 289 A CA 0.932 52.643 52.037 -0.543 0.000 0.661 289 A CB -0.697 17.814 19.000 -0.814 0.000 0.801 289 A HN 0.741 nan 8.150 nan 0.000 0.452 290 W N -0.867 120.427 121.300 -0.011 0.000 3.086 290 W HA 0.409 5.068 4.660 -0.000 0.000 0.436 290 W C -0.054 176.461 176.519 -0.006 0.000 0.939 290 W CA -1.175 56.165 57.345 -0.008 0.000 2.108 290 W CB -0.277 29.178 29.460 -0.008 0.000 1.093 290 W HN 0.042 nan 8.180 nan 0.000 0.783 291 C N 0.298 119.647 119.300 0.082 0.000 2.325 291 C HA 0.701 5.160 4.460 -0.001 0.000 0.370 291 C C 0.826 175.839 174.990 0.038 0.000 1.217 291 C CA -0.141 58.913 59.018 0.060 0.000 2.254 291 C CB 1.237 28.991 27.740 0.023 0.000 2.282 291 C HN 0.103 nan 8.230 nan 0.000 0.564 292 T N 3.253 117.828 114.554 0.036 0.000 2.864 292 T HA 0.396 4.746 4.350 -0.001 0.000 0.310 292 T C -2.406 172.302 174.700 0.013 0.000 1.040 292 T CA -0.368 61.746 62.100 0.024 0.000 0.977 292 T CB 0.927 69.816 68.868 0.034 0.000 0.976 292 T HN 0.599 nan 8.240 nan 0.000 0.459 293 P HA 0.378 nan 4.420 nan 0.000 0.274 293 P C -2.897 174.391 177.300 -0.019 0.000 1.237 293 P CA -1.930 61.167 63.100 -0.005 0.000 0.793 293 P CB -0.168 31.529 31.700 -0.004 0.000 0.977 294 P HA 0.003 nan 4.420 nan 0.000 0.265 294 P C -0.375 176.886 177.300 -0.065 0.000 1.187 294 P CA 0.101 63.149 63.100 -0.087 0.000 0.766 294 P CB 0.168 31.784 31.700 -0.140 0.000 0.820 295 L N 3.870 125.051 121.223 -0.069 0.000 2.265 295 L HA 0.305 4.645 4.340 -0.001 0.000 0.288 295 L C -0.105 176.736 176.870 -0.048 0.000 1.058 295 L CA 0.303 55.120 54.840 -0.038 0.000 0.809 295 L CB 0.286 42.332 42.059 -0.021 0.000 1.179 295 L HN 0.240 nan 8.230 nan 0.000 0.429 296 T N 4.058 118.596 114.554 -0.026 0.000 2.916 296 T HA 0.426 4.776 4.350 -0.001 0.000 0.303 296 T C 0.097 174.783 174.700 -0.024 0.000 1.025 296 T CA 0.329 62.404 62.100 -0.042 0.000 1.142 296 T CB 0.490 69.351 68.868 -0.012 0.000 0.947 296 T HN 0.872 nan 8.240 nan 0.000 0.544 297 T N 1.297 115.813 114.554 -0.063 0.000 2.661 297 T HA 0.470 4.820 4.350 -0.001 0.000 0.305 297 T C -1.762 172.865 174.700 -0.121 0.000 1.441 297 T CA -0.571 61.501 62.100 -0.046 0.000 0.999 297 T CB 1.014 69.855 68.868 -0.045 0.000 1.650 297 T HN 0.277 nan 8.240 nan 0.000 0.489 298 V N 2.314 122.105 119.914 -0.204 0.000 2.357 298 V HA 0.735 4.854 4.120 -0.001 0.000 0.284 298 V C 0.572 176.431 176.094 -0.393 0.000 1.018 298 V CA -0.746 61.354 62.300 -0.334 0.000 0.841 298 V CB 0.785 32.243 31.823 -0.608 0.000 0.991 298 V HN 1.085 nan 8.190 nan 0.000 0.437 299 A N 4.233 126.902 122.820 -0.251 0.000 2.444 299 A HA 0.560 4.879 4.320 -0.001 0.000 0.273 299 A C 0.715 178.110 177.584 -0.315 0.000 1.136 299 A CA -0.018 51.876 52.037 -0.238 0.000 0.799 299 A CB -0.142 18.763 19.000 -0.158 0.000 1.081 299 A HN 0.932 nan 8.150 nan 0.000 0.509 300 T N 1.006 115.330 114.554 -0.384 0.000 2.829 300 T HA 0.608 4.958 4.350 -0.001 0.000 0.282 300 T C -2.638 171.878 174.700 -0.306 0.000 0.990 300 T CA -2.037 59.750 62.100 -0.521 0.000 1.028 300 T CB 1.539 70.096 68.868 -0.519 0.000 0.951 300 T HN 0.339 nan 8.240 nan 0.000 0.460 301 P HA 0.307 nan 4.420 nan 0.000 0.220 301 P C 0.717 177.994 177.300 -0.039 0.000 1.778 301 P CA -0.525 62.494 63.100 -0.136 0.000 0.912 301 P CB -0.151 31.471 31.700 -0.131 0.000 1.861 302 R N 0.255 120.743 120.500 -0.021 0.000 2.105 302 R HA -0.141 4.198 4.340 -0.001 0.000 0.239 302 R C 2.307 178.650 176.300 0.072 0.000 1.135 302 R CA 1.331 57.466 56.100 0.058 0.000 0.967 302 R CB -0.335 29.980 30.300 0.025 0.000 0.861 302 R HN 0.232 nan 8.270 nan 0.000 0.442 303 R N 0.783 121.308 120.500 0.041 0.000 2.066 303 R HA -0.127 4.213 4.340 -0.001 0.000 0.232 303 R C 1.174 177.517 176.300 0.071 0.000 1.131 303 R CA 1.810 57.942 56.100 0.053 0.000 0.955 303 R CB -0.033 30.288 30.300 0.036 0.000 0.851 303 R HN 0.138 nan 8.270 nan 0.000 0.432 304 D N 0.439 120.874 120.400 0.059 0.000 2.219 304 D HA -0.115 4.524 4.640 -0.001 0.000 0.205 304 D C 1.861 178.224 176.300 0.105 0.000 0.970 304 D CA 0.928 54.985 54.000 0.095 0.000 0.851 304 D CB -0.012 40.802 40.800 0.023 0.000 0.943 304 D HN 0.362 nan 8.370 nan 0.000 0.488 305 I N 0.768 121.384 120.570 0.076 0.000 2.252 305 I HA -0.138 4.031 4.170 -0.001 0.000 0.245 305 I C 2.517 178.714 176.117 0.133 0.000 1.102 305 I CA 1.185 62.550 61.300 0.107 0.000 1.385 305 I CB -0.291 37.801 38.000 0.154 0.000 1.064 305 I HN 0.006 nan 8.210 nan 0.000 0.414 306 G N 0.348 109.219 108.800 0.119 0.000 2.402 306 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.216 306 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.216 306 G C 1.716 176.667 174.900 0.085 0.000 1.162 306 G CA 0.663 45.818 45.100 0.093 0.000 0.777 306 G HN 0.198 nan 8.290 nan 0.000 0.539 307 V N 0.568 120.546 119.914 0.107 0.000 2.233 307 V HA -0.246 3.873 4.120 -0.001 0.000 0.247 307 V C 2.498 178.645 176.094 0.089 0.000 1.050 307 V CA 2.090 64.444 62.300 0.089 0.000 1.010 307 V CB -0.794 31.095 31.823 0.109 0.000 0.637 307 V HN 0.480 nan 8.190 nan 0.000 0.444 308 H N -0.360 118.723 119.070 0.023 0.000 2.387 308 H HA -0.140 4.416 4.556 -0.000 0.000 0.299 308 H C 2.320 177.659 175.328 0.018 0.000 1.099 308 H CA 1.542 57.604 56.048 0.024 0.000 1.315 308 H CB -0.050 29.735 29.762 0.039 0.000 1.380 308 H HN 0.487 nan 8.280 nan 0.000 0.513 309 A N 1.134 124.043 122.820 0.148 0.000 1.930 309 A HA -0.066 4.253 4.320 -0.001 0.000 0.217 309 A C 2.651 180.243 177.584 0.013 0.000 1.175 309 A CA 1.362 53.445 52.037 0.076 0.000 0.627 309 A CB -0.642 18.397 19.000 0.066 0.000 0.815 309 A HN 0.438 nan 8.150 nan 0.000 0.443 310 A N -0.150 122.668 122.820 -0.003 0.000 1.855 310 A HA -0.133 4.187 4.320 -0.001 0.000 0.215 310 A C 2.092 179.632 177.584 -0.074 0.000 1.191 310 A CA 1.788 53.792 52.037 -0.056 0.000 0.613 310 A CB -0.526 18.443 19.000 -0.051 0.000 0.829 310 A HN 0.489 nan 8.150 nan 0.000 0.442 311 K N -0.420 119.945 120.400 -0.057 0.000 2.059 311 K HA -0.212 4.108 4.320 -0.001 0.000 0.212 311 K C 2.204 178.769 176.600 -0.058 0.000 1.050 311 K CA 1.515 57.760 56.287 -0.071 0.000 0.927 311 K CB -0.338 32.102 32.500 -0.100 0.000 0.714 311 K HN 0.473 nan 8.250 nan 0.000 0.447 312 A N 0.710 123.511 122.820 -0.031 0.000 1.968 312 A HA -0.099 4.220 4.320 -0.001 0.000 0.217 312 A C 2.008 179.575 177.584 -0.029 0.000 1.169 312 A CA 0.911 52.940 52.037 -0.013 0.000 0.638 312 A CB -0.317 18.699 19.000 0.026 0.000 0.812 312 A HN 0.249 nan 8.150 nan 0.000 0.446 313 L N -0.520 120.671 121.223 -0.054 0.000 2.072 313 L HA -0.032 4.308 4.340 -0.001 0.000 0.205 313 L C 2.096 178.902 176.870 -0.108 0.000 1.079 313 L CA 1.295 56.088 54.840 -0.078 0.000 0.752 313 L CB -0.378 41.618 42.059 -0.105 0.000 0.906 313 L HN 0.236 nan 8.230 nan 0.000 0.436 314 L N -0.337 120.797 121.223 -0.148 0.000 2.013 314 L HA -0.272 4.068 4.340 -0.001 0.000 0.212 314 L C 2.635 179.460 176.870 -0.075 0.000 1.073 314 L CA 1.871 56.610 54.840 -0.168 0.000 0.753 314 L CB -1.344 40.611 42.059 -0.173 0.000 0.890 314 L HN 0.514 nan 8.230 nan 0.000 0.432 315 Q N -1.148 118.622 119.800 -0.051 0.000 2.119 315 Q HA -0.209 4.131 4.340 -0.001 0.000 0.201 315 Q C 2.237 178.230 176.000 -0.013 0.000 0.972 315 Q CA 0.985 56.774 55.803 -0.023 0.000 0.847 315 Q CB -0.085 28.643 28.738 -0.016 0.000 0.903 315 Q HN 0.315 nan 8.270 nan 0.000 0.433 316 L N 0.657 121.869 121.223 -0.018 0.000 2.093 316 L HA -0.134 4.205 4.340 -0.001 0.000 0.208 316 L C 2.090 178.957 176.870 -0.004 0.000 1.085 316 L CA 1.333 56.169 54.840 -0.007 0.000 0.755 316 L CB -0.377 41.677 42.059 -0.008 0.000 0.904 316 L HN 0.181 nan 8.230 nan 0.000 0.435 317 I N -0.581 119.980 120.570 -0.014 0.000 2.286 317 I HA -0.248 3.922 4.170 -0.001 0.000 0.248 317 I C 0.719 176.851 176.117 0.024 0.000 1.115 317 I CA 1.064 62.368 61.300 0.007 0.000 1.392 317 I CB -0.356 37.648 38.000 0.008 0.000 1.065 317 I HN 0.201 nan 8.210 nan 0.000 0.418 318 D N 1.508 121.920 120.400 0.019 0.000 2.519 318 D HA 0.135 4.775 4.640 -0.001 0.000 0.238 318 D C 1.011 177.321 176.300 0.017 0.000 1.192 318 D CA 0.257 54.272 54.000 0.025 0.000 0.835 318 D CB -0.380 40.435 40.800 0.025 0.000 0.975 318 D HN 0.324 nan 8.370 nan 0.000 0.490 319 G N 0.590 109.399 108.800 0.015 0.000 2.396 319 G HA2 -0.111 3.849 3.960 -0.001 0.000 0.288 319 G HA3 -0.111 3.849 3.960 -0.001 0.000 0.288 319 G C 0.350 175.257 174.900 0.012 0.000 0.926 319 G CA 0.896 46.004 45.100 0.013 0.000 1.211 319 G HN 0.619 nan 8.290 nan 0.000 0.496 320 E N -1.401 118.804 120.200 0.009 0.000 2.393 320 E HA 0.953 5.303 4.350 -0.001 0.000 0.265 320 E C -0.138 176.468 176.600 0.010 0.000 0.941 320 E CA 0.176 56.581 56.400 0.009 0.000 0.801 320 E CB 0.707 30.410 29.700 0.006 0.000 1.313 320 E HN 1.716 nan 8.360 nan 0.000 0.435 321 E N 1.553 121.759 120.200 0.011 0.000 2.081 321 E HA 0.560 4.910 4.350 -0.001 0.000 0.281 321 E C -2.431 174.177 176.600 0.014 0.000 0.986 321 E CA -1.763 54.645 56.400 0.015 0.000 0.796 321 E CB 0.149 29.858 29.700 0.016 0.000 1.085 321 E HN 0.440 nan 8.360 nan 0.000 0.398 322 P HA 0.217 nan 4.420 nan 0.000 0.269 322 P C 1.103 178.417 177.300 0.024 0.000 1.217 322 P CA 0.499 63.610 63.100 0.018 0.000 0.783 322 P CB 1.216 32.933 31.700 0.028 0.000 0.898 323 A N 1.204 124.037 122.820 0.022 0.000 1.903 323 A HA -0.126 4.193 4.320 -0.001 0.000 0.219 323 A C 0.890 178.500 177.584 0.043 0.000 1.191 323 A CA 1.796 53.851 52.037 0.029 0.000 0.638 323 A CB -0.718 18.300 19.000 0.029 0.000 0.823 323 A HN 0.554 nan 8.150 nan 0.000 0.451 324 S N -3.487 112.248 115.700 0.058 0.000 2.549 324 S HA 0.575 5.045 4.470 -0.001 0.000 0.280 324 S C 0.272 174.909 174.600 0.063 0.000 1.109 324 S CA -0.657 57.580 58.200 0.061 0.000 0.905 324 S CB 2.014 65.258 63.200 0.074 0.000 1.081 324 S HN 0.357 nan 8.310 nan 0.000 0.477 325 R N 0.793 121.327 120.500 0.057 0.000 2.280 325 R HA 0.264 4.603 4.340 -0.001 0.000 0.195 325 R C 0.641 176.982 176.300 0.068 0.000 0.935 325 R CA 0.526 56.663 56.100 0.061 0.000 1.033 325 R CB 0.276 30.607 30.300 0.051 0.000 0.964 325 R HN 0.454 nan 8.270 nan 0.000 0.489 326 R N 0.044 120.583 120.500 0.065 0.000 2.984 326 R HA 0.323 4.663 4.340 -0.001 0.000 0.252 326 R C -1.773 174.567 176.300 0.067 0.000 1.842 326 R CA -0.224 55.914 56.100 0.064 0.000 1.389 326 R CB 1.001 31.330 30.300 0.048 0.000 1.454 326 R HN 0.086 nan 8.270 nan 0.000 0.578 327 A N 2.767 125.635 122.820 0.080 0.000 2.391 327 A HA 0.176 4.496 4.320 -0.001 0.000 0.316 327 A C -0.528 177.094 177.584 0.064 0.000 1.381 327 A CA -0.425 51.657 52.037 0.074 0.000 0.998 327 A CB 0.552 19.612 19.000 0.100 0.000 1.147 327 A HN 0.595 nan 8.150 nan 0.000 0.545 328 D N 3.277 123.715 120.400 0.064 0.000 2.393 328 D HA 0.225 4.865 4.640 -0.001 0.000 0.232 328 D C 0.631 176.965 176.300 0.057 0.000 1.192 328 D CA -0.148 53.906 54.000 0.091 0.000 0.882 328 D CB 0.480 41.334 40.800 0.091 0.000 1.038 328 D HN 0.478 nan 8.370 nan 0.000 0.499 329 L N 3.146 124.404 121.223 0.059 0.000 2.591 329 L HA 0.234 4.574 4.340 -0.001 0.000 0.228 329 L C 1.614 178.473 176.870 -0.018 0.000 1.133 329 L CA 0.090 54.912 54.840 -0.030 0.000 0.880 329 L CB -0.897 41.096 42.059 -0.110 0.000 1.033 329 L HN 0.607 nan 8.230 nan 0.000 0.450 330 G N 1.722 110.566 108.800 0.073 0.000 2.601 330 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.261 330 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.261 330 G C -0.448 174.429 174.900 -0.038 0.000 1.289 330 G CA 0.279 45.377 45.100 -0.004 0.000 0.920 330 G HN 0.343 nan 8.290 nan 0.000 0.571 331 F N -2.882 116.968 119.950 -0.167 0.000 2.713 331 F HA 0.861 5.388 4.527 -0.001 0.000 0.311 331 F C -0.506 175.183 175.800 -0.185 0.000 1.141 331 F CA -1.552 56.276 58.000 -0.287 0.000 0.939 331 F CB 1.046 39.837 39.000 -0.347 0.000 1.325 331 F HN 0.675 nan 8.300 nan 0.000 0.453 332 R N 1.557 122.048 120.500 -0.014 0.000 2.670 332 R HA 0.660 5.000 4.340 -0.001 0.000 0.289 332 R C -1.285 175.030 176.300 0.025 0.000 0.965 332 R CA -1.096 54.975 56.100 -0.047 0.000 0.899 332 R CB 2.225 32.466 30.300 -0.097 0.000 1.173 332 R HN 0.476 nan 8.270 nan 0.000 0.456 336 R N 1.354 121.804 120.500 -0.084 0.000 3.045 336 R HA 0.579 4.918 4.340 -0.001 0.000 0.245 336 R C 0.552 176.840 176.300 -0.021 0.000 1.333 336 R CA -0.958 55.104 56.100 -0.064 0.000 1.036 336 R CB 1.455 31.702 30.300 -0.089 0.000 1.340 336 R HN 0.422 nan 8.270 nan 0.000 0.488 337 R N 0.675 121.159 120.500 -0.027 0.000 2.148 337 R HA -0.099 4.241 4.340 -0.001 0.000 0.227 337 R C 1.904 178.210 176.300 0.010 0.000 1.103 337 R CA 1.883 57.979 56.100 -0.007 0.000 0.983 337 R CB -0.067 30.223 30.300 -0.017 0.000 0.874 337 R HN 0.641 nan 8.270 nan 0.000 0.451 338 S N -0.818 114.887 115.700 0.008 0.000 2.507 338 S HA -0.100 4.370 4.470 -0.001 0.000 0.235 338 S C 1.640 176.268 174.600 0.047 0.000 0.988 338 S CA 1.313 59.526 58.200 0.021 0.000 0.944 338 S CB 0.112 63.322 63.200 0.016 0.000 0.762 338 S HN 0.371 nan 8.310 nan 0.000 0.526 339 S N -0.096 115.647 115.700 0.073 0.000 2.593 339 S HA 0.304 4.773 4.470 -0.001 0.000 0.235 339 S C 1.349 176.011 174.600 0.103 0.000 1.059 339 S CA -0.350 57.920 58.200 0.118 0.000 0.953 339 S CB -0.138 63.212 63.200 0.250 0.000 0.897 339 S HN 0.482 nan 8.310 nan 0.000 0.507 340 E N 1.362 121.617 120.200 0.092 0.000 2.431 340 E HA 0.354 4.704 4.350 -0.001 0.000 0.200 340 E C 1.126 177.746 176.600 0.033 0.000 0.995 340 E CA 0.236 56.679 56.400 0.071 0.000 0.915 340 E CB 0.607 30.357 29.700 0.082 0.000 0.930 340 E HN 0.641 nan 8.360 nan 0.000 0.496 341 G N 0.000 108.814 108.800 0.024 0.000 5.446 341 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 341 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 341 G CA 0.000 45.108 45.100 0.013 0.000 0.502 341 G HN 0.000 nan 8.290 nan 0.000 0.925